#!/usr/bin/env python
#-*- coding: utf-8 -*-
[docs]class Template(dict):
"""
This class holds data obtained by the LoProp transformation.
Each template depends on 5 variables.
=========== ======================= ==========
Variable Choices Type
=========== ======================= ==========
Model: TIP3P / OLAV string
Method: HF string
Basis: PVDZ/ANOPVDZ/ANOPVTZ string
LoProp: True/False bool
Frequency: Field :math:`\\omega` string
=========== ======================= ==========
.. code:: python
>>> temp = Template().get()
>>> print temp ("O1", "charge")
0.0
>>> temp = Template().get( model = "TIP3P", method = "HF",
basis = "ANOPVDZ", dist = True, freq = "0.0" )
>>> print temp ("O1", "charge")
-0.678
"""
def get(self, model = "TIP3P", method = "HF", basis ="ANOPVDZ",
dist = True, freq = "0.0" ):
if model.lower() == 'tip4p':
model = 'TIP3P'
return self[ ( model.upper(), method.upper(), basis.upper(), dist, freq) ]
def __init__(self):
# -------------------------------------------
# SPC water model, smallest 2s 1p / 3s 2p 1d basis
# -------------------------------------------
self[("SPC", "HF", "ANOPVDZ", True, "0.0")] = \
{
("O1","charge") : -0.67452 ,
("H2","charge") : 0.33726 ,
("H3","charge") : 0.33726 ,
("O1","dipole") : [ -0.000, 0.000, 0.29939 ],
("H2","dipole") : [ -0.14323, -0.000, -0.12901 ],
("H3","dipole") : [ 0.14323, 0.000, -0.12901 ],
("O1","quadrupole") : [ -3.56853, -0.00000, -0.00000, -5.01602, 0.00000, -4.36692 ],
("H2","quadrupole") : [ -0.07424, 0.00000, 0.30284, -0.46563, 0.00000, -0.24642 ],
("H3","quadrupole") : [ -0.07424, 0.00000, -0.30284, -0.46563, -0.00000, -0.24642 ],
("O1","alpha") : [ 4.28186, 0.00000, 0.00000, 3.35689, -0.00000, 3.93219 ],
("H2","alpha") : [ 2.10863, 0.00000, 1.19027, 1.23260, 0.00000, 1.64843 ],
("H3","alpha") : [ 2.10863, 0.00000, -1.19027, 1.23260, -0.00000, 1.64843 ],
("O1","beta") : [ -0.00000, 0.00000, -6.67426, -0.00000, -0.00000, -0.00000, 0.00000, 0.78646, 0.00000, 2.33027 ],
("H2","beta") : [ -8.99002, -0.00000, -6.11705, -4.81168, -0.00000, -5.86768, -0.00000, -1.48046, -0.00000, -4.83117 ],
("H3","beta") : [ 8.99002, 0.00000, -6.11705, 4.81168, -0.00000, 5.86768, 0.00000, -1.48046, 0.00000, -4.83117 ],
}
self[("SPC", "HF", "ANOPVDZ", False , "0.0")] = \
{
("O1","charge") : -0.,
("H2","charge") : 0.,
("H3","charge") : 0.,
("O1","dipole") : [ -0.000, 0.000, 0.77730, ],
("H2","dipole") : [ -0.0, 0., 0., ],
("H3","dipole") : [ -0.0, 0., 0., ],
("O1","quadrupole") : [ -3.71700, -0.00000, -0.00000, -5.94728, 0.00000, -4.85976 ],
("H2","quadrupole") : [ 0., 0., 0., 0., 0., 0., ],
("H3","quadrupole") : [ 0., 0., 0., 0., 0., 0., ],
("O1","alpha") : [ 8.49911, 0.00000, 0.00000, 5.82210, -0.00000, 7.22905 ],
("H2","alpha") : [ 0., 0., 0., 0., 0., 0., ],
("H3","alpha") : [ 0., 0., 0., 0., 0., 0., ],
("O1","beta") : [ -0.00000, 0.00000, -18.90836, -0.00000, -0.00000, -0.00000, 0.00000, -2.17446, 0.00000, -7.33206 ],
("H2","beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
("H3","beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
# -------------------------------------------
# SPC water model, smallest 3s 2p 1d / 4s 3p 2d 1f
# -------------------------------------------
#
self[("SPC", "HF", "ANOPVTZ", True, "0.0")] = \
{
("O1","charge"): -0.68568,
("H2","charge"): 0.34284,
("H3","charge"): 0.34284,
("O1", "dipole"): [ 0.00000, 0.00000, 0.25981 ],
("H2", "dipole"): [ -0.13989, -0.00000, -0.12698 ],
("H3", "dipole"): [ 0.13989, 0.00000, -0.12698 ],
("O1", "quadrupole"): [ -3.51048, -0.00000, 0.00000, -4.88092, 0.00000, -4.23746 ],
("H2", "quadrupole"): [ -0.09481, 0.00000, 0.25781, -0.43304, 0.00000, -0.25478 ],
("H3", "quadrupole"): [ -0.09481, -0.00000, -0.25781, -0.43304, -0.00000, -0.25478 ],
("O1", "alpha"): [ 5.38415, 0.00000, 0.00000, 5.53513, -0.00000, 5.45125 ],
("H2", "alpha"): [ 2.39909, 0.00000, 1.22543, 1.24751, 0.00000, 1.72443 ],
("H3", "alpha"): [ 2.39909, 0.00000, -1.22543, 1.24751, -0.00000, 1.72443 ],
("O1", "beta"): [ -0.00000, -0.00000, -4.18407, -0.00000, -0.00000, -0.00000, -0.00000, 2.59119, -0.00000, 6.92340 ],
("H2", "beta"): [ -12.76885, -0.00000, -5.68360, -3.47329, -0.00000, -5.40734, 0.00000, -1.27003, -0.00000, -6.59015 ],
("H3", "beta"): [ 12.76885, 0.00000, -5.68360, 3.47329, -0.00000, 5.40734, 0.00000, -1.27003, 0.00000, -6.59015 ],
}
self[("SPC", "HF", "ANOPVTZ", False, "0.0")] = \
{
("O1","charge"): 0.0 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.75396 ],
("H2", "dipole"): [ 0.0, 0., 0., ],
("H3", "dipole"): [ 0.0, 0., 0., ],
("O1", "quadrupole"): [ -3.70010, -0.00000, -0.00000, -5.74700, 0.00000, -4.74701 ],
("H2", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "alpha"): [ 10.18234, 0.00000, 0.00000, 8.03015, -0.00000, 8.90010 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "beta"): [ -0.00000, -0.00000, -15.55127, -0.00000, -0.00000, -0.00000, 0.00000, 0.05113, -0.00000, -6.25689 ],
("H2", "beta"): [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
("H3", "beta"): [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
# -------------------------------------------
# SPC water model, large 3s 2p 1d / 5s 4p 3d 2f
# -------------------------------------------
self[("SPC", "HF", "ANOTHIRD", True, "0.0")] = \
{
("O1","charge"): -0.68763 ,
("H2","charge"): 0.34381 ,
("H3","charge"): 0.34381 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.26233 ],
("H2", "dipole"): [ -0.14082, -0.00000, -0.12827 ],
("H3", "dipole"): [ 0.14082, 0.00000, -0.12827 ],
("O1", "quadrupole"): [ -3.51235, -0.00000, -0.00000, -4.79435, 0.00000, -4.21249 ],
("H2", "quadrupole"): [ -0.08493, 0.00000, 0.27276, -0.45181, 0.00000, -0.24927 ],
("H3", "quadrupole"): [ -0.08493, 0.00000, -0.27276, -0.45181, 0.00000, -0.24927 ],
("O1", "alpha"): [ 5.46226, 0.00000, 0.00000, 5.61697, -0.00000, 5.54694 ],
("H2", "alpha"): [ 2.36169, 0.00000, 1.18324, 1.21091, -0.00000, 1.66247 ],
("H3", "alpha"): [ 2.36169, 0.00000, -1.18324, 1.21091, 0.00000, 1.66247 ],
("O1", "beta"): [ -0.00000, -0.00000, -2.99515, -0.00000, -0.00000, -0.00000, -0.00000, 2.14046, 0.00000, 6.18652 ],
("H2", "beta"): [ -12.33260, -0.00000, -5.46938, -2.74717, -0.00000, -5.09814, -0.00000, -0.99274, -0.00000, -6.32126 ],
("H3", "beta"): [ 12.33260, 0.00000, -5.46938, 2.74717, 0.00000, 5.09814, 0.00000, -0.99274, -0.00000, -6.32126 ],
}
self[("SPC", "HF", "ANOTHIRD", False, "0.0")] = \
{
("O1","charge"): 0.0 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ -0.00000, 0.00000, 0.75603 ],
("H2", "dipole"): [ 0.0, 0., 0., ],
("H3", "dipole"): [ 0.0, 0., 0., ],
("O1", "quadrupole"): [ -3.68222, -0.00000, -0.00000, -5.69798, 0.00000, -4.71103 ],
("H2", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "alpha"): [ 10.18563, 0.00000, 0.00000, 8.03878, -0.00000, 8.87188 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "beta"): [ -0.00000, -0.00000, -13.93390, -0.00000, -0.00000, -0.00000, 0.00000, 0.15499, -0.00000, -6.45599 ],
("H2", "beta"): [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
("H3", "beta"): [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
# -------------------------------------------
# SPC water model, ANOMAX 5s 4p 3d / 5s 4p 3d 2f
# -------------------------------------------
self[("SPC", "HF", "ANOMAX", True, "0.0")] = \
{
("O1","charge"): -0.68620 ,
("H2","charge"): 0.34310 ,
("H3","charge"): 0.34310 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.27769 ],
("H2", "dipole"): [ -0.13785, -0.00000, -0.13443 ],
("H3", "dipole"): [ 0.13785, 0.00000, -0.13443 ],
("O1", "quadrupole"): [ -3.51670, 0.00000, 0.00000, -4.81695, 0.00000, -4.20148 ],
("H2", "quadrupole"): [ -0.08716, 0.00000, 0.27993, -0.43602, 0.00000, -0.23922 ],
("H3", "quadrupole"): [ -0.08716, -0.00000, -0.27993, -0.43602, -0.00000, -0.23922 ],
("O1", "alpha"): [ 5.42837, 0.00000, 0.00000, 5.40047, -0.00000, 5.30810 ],
("H2", "alpha"): [ 2.40665, 0.00000, 1.18576, 1.32805, 0.00000, 1.80725 ],
("H3", "alpha"): [ 2.40665, -0.00000, -1.18576, 1.32805, 0.00000, 1.80725 ],
("O1", "beta"): [ 0.00000, 0.00000, -4.29883, 0.00000, -0.00000, 0.00000, -0.00000, 1.51598, -0.00000, 5.29465 ],
("H2", "beta"): [ -12.24175, 0.00000, -4.71063, -3.06361, -0.00000, -4.61615, 0.00000, -1.04444, -0.00000, -5.97126 ],
("H3", "beta"): [ 12.24175, -0.00000, -4.71063, 3.06361, 0.00000, 4.61615, 0.00000, -1.04444, 0.00000, -5.97126 ],
}
self[("SPC", "HF", "ANOMAX", False, "0.0")] = \
{
("O1","charge"): 0.0 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.75750 ],
("H2", "dipole"): [ 0.0, 0., 0., ],
("H3", "dipole"): [ 0.0, 0., 0., ],
("O1", "quadrupole"): [ -3.69102, 0.00000, -0.00000, -5.68900, -0.00000, -4.67992 ],
("H2", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "alpha"): [ 10.24168, 0.00000, 0.00000, 8.05658, -0.00000, 8.92260 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "beta"): [ 0.00000, -0.00000, -13.72009, 0.00000, -0.00000, 0.00000, 0.00000, -0.57291, 0.00000, -6.64788 ],
("H2", "beta"): [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
("H3", "beta"): [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
######################
######### B3LYP SPC
self[("SPC", "B3LYP", "ANOPVDZ", True, "0.0")] = \
{
("O1","charge"): -0.67039 ,
("H2","charge"): 0.33519 ,
("H3","charge"): 0.33519 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.28060 ],
("H2", "dipole"): [ -0.15709, -0.00000, -0.14091 ],
("H3", "dipole"): [ 0.15709, 0.00000, -0.14091 ],
("O1", "quadrupole"): [ -3.55169, -0.00000, 0.00000, -4.98180, 0.00000, -4.33975 ],
("H2", "quadrupole"): [ -0.08356, 0.00000, 0.29659, -0.46472, 0.00000, -0.24986 ],
("H3", "quadrupole"): [ -0.08356, 0.00000, -0.29659, -0.46472, -0.00000, -0.24986 ],
("O1", "alpha"): [ 4.43387, 0.00000, 0.00000, 3.63255, -0.00000, 4.16745 ],
("H2", "alpha"): [ 2.17517, 0.00000, 1.25197, 1.41448, 0.00000, 1.78475 ],
("H3", "alpha"): [ 2.17517, 0.00000, -1.25197, 1.41448, -0.00000, 1.78475 ],
("O1", "beta") : [ -0.00000, 0.00000, -7.70557, 0.00000, -0.00000, 0.00000, 0.00000, -0.64218, 0.00000, 0.79005 ],
("H2", "beta") : [ -9.56756, -0.00000, -6.90200, -7.14810, -0.00000, -7.19455, -0.00000, -2.41961, -0.00000, -5.70191 ],
("H3", "beta") : [ 9.56756, 0.00000, -6.90200, 7.14810, -0.00000, 7.19455, 0.00000, -2.41961, 0.00000, -5.70191 ],
}
self[("SPC", "B3LYP", "ANOPVDZ", False, "0.0")] = \
{
("O1","charge"): -0.00000 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ -0.00000, 0.00000, 0.73022 ],
("H2", "dipole"): [ 0.0, 0., 0., ],
("H3", "dipole"): [ 0.0, 0., 0., ],
("O1", "quadrupole"): [ -3.71882, -0.00000, -0.00000, -5.91125, 0.00000, -4.83947 ],
("H2", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "alpha"): [ 8.78421, 0.00000, 0.00000, 6.46151, -0.00000, 7.73695 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "beta") : [ 0.00000, 0.00000, -21.50956, 0.00000, -0.00000, 0.00000, 0.00000, -5.48139, 0.00000, -10.61377 ],
("H2", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
("H3", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
# -------------------------------------------
#
# TIP3P water model static, 1907, 1064 and 589 nm, both full and LoProp
#
# -------------------------------------------
#
###########
# Ano-1 basis set 2s on H / 3s2p1d on Oxygen
##########
self[("TIP3P", "HF", "ANOTINY", True, "0.0")] = \
{
("O1", "charge") : -0.647 ,
("H1", "charge") : 0.324 ,
("H2", "charge") : 0.324 ,
("O1", "dipole") : [ -0.000, -0.000, 0.364 ],
("H1", "dipole") : [ -0.162, 0.000, -0.108 ],
("H2", "dipole") : [ 0.162, -0.000, -0.108 ],
("O1", "quadrupole") : [ -3.493, 0.000, -0.000, -5.077, -0.000, -4.321 ],
("H1", "quadrupole") : [ -0.180, -0.000, 0.238, -0.475, -0.000, -0.291 ],
("H2", "quadrupole") : [ -0.180, -0.000, -0.238, -0.475, 0.000, -0.291 ],
("O1", "alpha") : [ 3.781, -0.000, 0.000, 3.448, 0.000, 3.627 ],
("H1", "alpha") : [ 1.486, -0.000, 1.151, 0.791, -0.000, 1.285 ],
("H2", "alpha") : [ 1.486, -0.000, -1.151, 0.791, 0.000, 1.285 ],
("O1", "beta") : [ -0.000, -0.000, -3.669, 0.000, 0.000, -0.000, -0.000, -0.408, -0.000, 0.721 ],
("H1", "beta") : [ -5.116, 0.000, -5.288, -3.093, 0.000, -5.113, 0.000, -0.912, 0.000, -3.153 ],
("H2", "beta") : [ 5.116, -0.000, -5.288, 3.093, 0.000, 5.113, -0.000, -0.912, -0.000, -3.153 ],
}
self[("TIP3P", "HF", "ANOTINY", False, "0.0")] = \
{
("O1", "charge") : 0.0 ,
("H1", "charge") : 0.0 ,
("H2", "charge") : 0.0 ,
("O1", "dipole") : [ -0.000, -0.000, 0.86494 ],
("H1", "dipole") : [ 0.0, 0.000, 0.0 ],
("H2", "dipole") : [ 0.0, 0.000, 0.0 ],
("O1", "quadrupole") : [ -3.45450, 0.00000, -0.00000, -6.02679, 0.00000, -4.96931],
("H1", "quadrupole") : [ 0.0, 0., 0., 0., 0., 0., ],
("H2", "quadrupole") : [ 0.0, 0., 0., 0., 0., 0., ],
("O1", "alpha") : [ 6.75201, -0.00000, 0.00000, 5.02943, 0.00000, 6.19620],
("H1", "alpha") : [ 0.0, 0., 0., 0., 0., 0., ],
("H2", "alpha") : [ 0.0, 0., 0., 0., 0., 0., ],
("O1", "beta") : [ 0., 0., -14.24663, 0., 0., 0., 0., -2.23164, 0., -5.58510, ],
("H1", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
("H2", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
###########
# Ano-1 basis set 2s1p on H / 3s2p1d on Oxygen
##########
self[("TIP3P", "HF", "ANOPVDZ", True, "0.0")] = \
{
("O1","charge"): -0.67786,
("H2","charge"): 0.33893,
("H3","charge"): 0.33893,
("O1", "dipole"): [ 0.00000, -0.00000, 0.29809 ],
("H2", "dipole"): [ -0.15448, -0.00000, -0.13077 ],
("H3", "dipole"): [ 0.15448, -0.00000, -0.13077 ],
("O1", "quadrupole"): [ -3.56308, 0.00000, 0.00000, -4.94957, -0.00000, -4.24919 ],
("H2", "quadrupole"): [ -0.09531, 0.00000, 0.29056, -0.45452, 0.00000, -0.22940 ],
("H3", "quadrupole"): [ -0.09531, -0.00000, -0.29056, -0.45452, 0.00000, -0.22940 ],
("O1", "alpha"): [ 3.87298, -0.00000, -0.00000, 3.34332, 0.00000, 3.77291 ],
("H2", "alpha"): [ 1.81897, 0.00000, 1.06881, 1.19838, 0.00000, 1.54400 ],
("H3", "alpha"): [ 1.81897, -0.00000, -1.06881, 1.19838, 0.00000, 1.54400 ],
("O1", "beta"): [ 0.00000, -0.00000, -4.69788, -0.00000, -0.00000, 0.00000, -0.00000, 0.71789, -0.00000, 2.70875 ],
("H2", "beta"): [ -6.90624, -0.00000, -4.85601, -4.52561, -0.00000, -4.86616, -0.00000, -1.49625, -0.00000, -4.28662 ],
("H3", "beta"): [ 6.90624, -0.00000, -4.85601, 4.52561, 0.00000, 4.86616, -0.00000, -1.49625, -0.00000, -4.28662 ],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.0")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ 0.00000, -0.00000, 0.78706 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 7.51092, -0.00000, -0.00000, 5.74009, 0.00000, 6.86091 ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "quadrupole"): [ -3.75369, 0.00000, -0.00000, -5.85860, -0.00000, -4.70799 ],
("H2", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[ 0.00000, -0.00000, -14.40990, 0.00000, 0.00000, 0.00000, -0.00000, -2.27461, -0.00000, -5.86448 ],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
#
###########
# Ano-1 basis set 3s 2p on H / 4s3p2d on Oxygen
##########
self[("TIP3P", "HF", "ANOAUG", True, "0.0")] = \
{
( 'O1', "charge") : -0.68786 ,
( 'H2', "charge") : 0.34393 ,
( 'H3', "charge") : 0.34393 ,
( 'O1', "dipole") : [ 0.00000, 0.00000, 0.26027 ],
( 'H2', "dipole") : [ -0.14810, 0.00000, -0.12319 ],
( 'H3', "dipole") : [ 0.14810, 0.00000, -0.12319 ],
( 'O1', "quadrupole") : [ -3.48423, -0.00000, 0.00000, -4.89434, 0.00000, -4.14731 ],
( 'H2', "quadrupole") : [ -0.12340, -0.00000, 0.22242, -0.39891, -0.00000, -0.23252 ],
( 'H3', "quadrupole") : [ -0.12340, -0.00000, -0.22242, -0.39891, 0.00000, -0.23252 ],
( 'O1', "alpha") : [ 4.99392, 0.00000, -0.00000, 5.58422, -0.00000, 5.20886 ],
( 'H2', "alpha") : [ 2.06292, -0.00000, 1.15705, 1.11523, -0.00000, 1.60390 ],
( 'H3', "alpha") : [ 2.06292, 0.00000, -1.15705, 1.11523, -0.00000, 1.60390 ],
( 'O1', "beta") : [ 0.00000, 0.00000, -2.84514, -0.00000, -0.00000, 0.00000, 0.00000, 2.58100, 0.00000, 6.82314 ],
( 'H2', "beta") : [ -10.21889, 0.00000, -4.86332, -3.04758, 0.00000, -4.74382, -0.00000, -1.19046, -0.00000, -6.00406 ],
( 'H3', "beta") : [ 10.21889, 0.00000, -4.86332, 3.04758, -0.00000, 4.74382, -0.00000, -1.19046, 0.00000, -6.00406 ],
}
self[("TIP3P", "HF", "ANOAUG", False, "0.0")] = \
{
( 'O1', "charge") : -0.00000 ,
( 'O1', "dipole") : [ 0.00000, 0.00000, 0.77545 ],
( 'O1', "quadrupole") : [ -3.73103, -0.00000, 0.00000, -5.69216, 0.00000, -4.61235 ],
( 'O1', "alpha") : [ 9.11976, 0.00000, -0.00000, 7.81467, -0.00000, 8.41665 ],
( 'O1', "beta") : [ 0.00000, 0.00000, -12.57178, 0.00000, -0.00000, 0.00000, 0.00000, 0.20008, 0.00000, -5.18499 ],
}
###########
# Ano-1 basis set 3s 2p on H / 4s3p2d on Oxygen But with Camb3lyp
##########
self[("TIP3P", "CAMB3LYP", "ANOAUG", True, "0.0")] = \
{
( 'O1', "charge") : -0.683 ,
( 'H2', "charge") : 0.341 ,
( 'H3', "charge") : 0.341 ,
( 'O1', "dipole") : [ -0.000, 0.000, 0.254 ],
( 'H2', "dipole") : [ -0.162, 0.000, -0.132 ],
( 'H3', "dipole") : [ 0.162, 0.000, -0.132 ],
( 'O1', "quadrupole") : [ -3.587, -0.000, -0.000, -5.106, 0.000, -4.300 ],
( 'H2', "quadrupole") : [ -0.133, -0.000, 0.218, -0.414, -0.000, -0.258 ],
( 'H3', "quadrupole") : [ -0.133, -0.000, -0.218, -0.414, 0.000, -0.258 ],
( 'O1', "alpha") : [ 5.518, 0.000, -0.000, 6.618, -0.000, 6.020 ],
( 'H2', "alpha") : [ 2.206, -0.000, 1.252, 1.423, -0.000, 1.850 ],
( 'H3', "alpha") : [ 2.206, 0.000, -1.252, 1.423, -0.000, 1.850 ],
( 'O1', "beta") : [ -0.000, 0.000, -3.243, -0.000, -0.000, -0.000, 0.000, 1.812, 0.000, 7.529 ],
( 'H2', "beta") : [ -11.391, 0.000, -5.560, -5.157, 0.000, -5.897, -0.000, -2.108, -0.000, -7.278 ],
( 'H3', "beta") : [ 11.391, 0.000, -5.560, 5.157, -0.000, 5.897, -0.000, -2.108, 0.000, -7.278 ],
}
self[("TIP3P", "CAMB3LYP", "ANOAUG", False, "0.0")] = \
{
( 'O1', "charge") : -0.000 ,
( 'O1', "dipole") : [ -0.000, 0.000, 0.746 ],
( 'O1', "quadrupole") : [ -3.853, -0.000, 0.000, -5.933, 0.000, -4.815 ],
( 'O1', "alpha") : [ 9.931, 0.000, -0.000, 9.464, -0.000, 9.719 ],
( 'O1', "beta") : [ 0.000, 0.000, -14.362, -0.000, -0.000, -0.000, 0.000, -2.404, 0.000, -7.027 ],
}
###########
#
self[("TIP3P", "HF", "ANOPVDZ", True, "0.0238927")] = \
{
("O1","charge"): -0.678,
("H2","charge"): 0.339,
("H3","charge"): 0.339,
("O1", "dipole"): [ 0.000, -0.000, 0.298, ],
("H2", "dipole"): [ -0.154, 0.000, -0.131, ],
("H3", "dipole"): [ 0.154, 0.000, -0.131, ],
("O1", "alpha"): [ 3.843, -0.000, -0.000, 3.245, -0.000, 3.710,],
("H2", "alpha"): [ 1.838, -0.000, 1.091, 1.254, -0.000, 1.580,],
("H3", "alpha"): [ 1.838, -0.000, -1.091, 1.254, 0.000, 1.580,],
("O1", "beta") : [0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta") : [0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta") : [0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.0238927")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ 0.00000, 0.00000, 0.78706, ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [7.51884, -0.00000, -0.00000, 5.75300, -0.00000, 6.87101, ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta") : [0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta") : [0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta") : [0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
# At 1064 nm
self[("TIP3P", "HF", "ANOPVDZ", True, "0.0428227")] = \
{
("O1","charge"): -0.678,
("H2","charge"): 0.339,
("H3","charge"): 0.339,
("O1", "dipole"): [ 0.000, -0.000, 0.298, ],
("H2", "dipole"): [ -0.154, 0.000, -0.131, ],
("H3", "dipole"): [ 0.154, 0.000, -0.131, ],
("O1", "alpha"): [ 3.825, -0.000, -0.000, 3.172, -0.000, 3.667,],
("H2", "alpha"): [ 1.856, -0.000, 1.112, 1.305, -0.000, 1.613,],
("H3", "alpha"): [ 1.856, -0.000, -1.112, 1.305, 0.000, 1.613,],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.0428227")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ 0.00000, 0.00000, 0.78706, ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 7.53651, -0.00000, -0.00000, 5.78202, -0.00000, 6.89360, ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
# At 589 nm
self[("TIP3P", "HF", "ANOPVDZ", True, "0.0773571")] = \
{
("O1","charge"): -0.678,
("H2","charge"): 0.339,
("H3","charge"): 0.339,
("O1", "dipole"): [ 0.000, -0.000, 0.298, ],
("H2", "dipole"): [ -0.154, 0.000, -0.131, ],
("H3", "dipole"): [ 0.154, 0.000, -0.131, ],
("O1", "alpha"): [ 3.801, -0.000, 0.000, 3.045, -0.000, 3.599,],
("H2", "alpha"): [ 1.897, -0.000, 1.157, 1.419, -0.000, 1.686,],
("H3", "alpha"): [ 1.897, -0.000, -1.157, 1.419, 0.000, 1.686,],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.0773571")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ 0.00000, 0.00000, 0.78706, ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 7.59551, -0.00000, 0.00000, 5.88201, -0.00000, 6.96982,],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
##############################
## Properties for demonstrating resonance with cluster of 10 molecules, only DIST
##############################
self[("TIP3P", "HF", "ANOPVDZ", True, "0.1")] = \
{
("O1","charge"): -0.67786 ,
("H2","charge"): 0.33893 ,
("H3","charge"): 0.33893 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.29809 ],
("H2", "dipole"): [ -0.15448, -0.00000, -0.13077 ],
("H3", "dipole"): [ 0.15448, -0.00000, -0.13077 ],
("O1", "alpha"): [ 3.79335, -0.00000, 0.00000, 2.96308, 0.00000, 3.56142 ],
("H2", "alpha"): [ 1.93033, 0.00000, 1.19292, 1.51153, 0.00000, 1.74261 ],
("H3", "alpha"): [ 1.93033, -0.00000, -1.19292, 1.51153, 0.00000, 1.74261 ],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.1")] = \
{
("O1","charge"): 0.0 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.78706 ],
("H2", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("H3", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("O1", "alpha"): [ 7.65401, -0.00000, -0.00000, 5.98613, 0.00000, 7.04663 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
}
self[("TIP3P", "HF", "ANOPVDZ", True, "0.2")] = \
{
("O1","charge"): -0.67786 ,
("H2","charge"): 0.33893 ,
("H3","charge"): 0.33893 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.29809 ],
("H2", "dipole"): [ -0.15448, -0.00000, -0.13077 ],
("H3", "dipole"): [ 0.15448, -0.00000, -0.13077 ],
("O1", "alpha"): [ 3.83278, -0.00000, -0.00000, 2.50658, -0.00000, 3.45435 ],
("H2", "alpha"): [ 2.15396, -0.00000, 1.43327, 2.30647, 0.00000, 2.14337 ],
("H3", "alpha"): [ 2.15396, -0.00000, -1.43327, 2.30647, 0.00000, 2.14337 ],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.2")] = \
{
("O1","charge"): 0.0 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.78706 ],
("H2", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("H3", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("O1", "alpha"): [ 8.14070, -0.00000, -0.00000, 7.11951, 0.00000, 7.74108 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
}
self[("TIP3P", "HF", "ANOPVDZ", True, "0.25")] = \
{
("O1","charge"): -0.67786 ,
("H2","charge"): 0.33893 ,
("H3","charge"): 0.33893 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.29809 ],
("H2", "dipole"): [ -0.15448, -0.00000, -0.13077 ],
("H3", "dipole"): [ 0.15448, -0.00000, -0.13077 ],
("O1", "alpha"): [ 3.90757, -0.00000, -0.00000, 1.99481, 0.00000, 3.42902 ],
("H2", "alpha"): [ 2.33518, -0.00000, 1.64022, 3.44417, -0.00000, 2.52047 ],
("H3", "alpha"): [ 2.33518, -0.00000, -1.64022, 3.44417, -0.00000, 2.52047 ],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.25")] = \
{
("O1","charge"): 0.0 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.78706 ],
("H2", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("H3", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("O1", "alpha"): [ 8.57793, -0.00000, -0.00000, 8.88315, -0.00000, 8.46996 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
}
self[("TIP3P", "HF", "ANOPVDZ", True, "0.3")] = \
{
("O1","charge"): -0.67786 ,
("H2","charge"): 0.33893 ,
("H3","charge"): 0.33893 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.29809 ],
("H2", "dipole"): [ -0.15448, -0.00000, -0.13077 ],
("H3", "dipole"): [ 0.15448, -0.00000, -0.13077 ],
("O1", "alpha"): [ 4.03526, 0.00000, -0.00000, -0.15844, 0.00000, 3.41271 ],
("H2", "alpha"): [ 2.59806, 0.00000, 1.97668, 8.42570, -0.00001, 3.20745 ],
("H3", "alpha"): [ 2.59806, 0.00000, -1.97668, 8.42570, -0.00001, 3.20745 ],
}
self[("TIP3P", "HF", "ANOPVDZ", False, "0.3")] = \
{
("O1","charge"): 0.0 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.78706 ],
("H2", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("H3", "dipole"): [ 0.00000, -0.00000, 0.0 ],
("O1", "alpha"): [ 9.23138, -0.00000, -0.00000, 16.69294, 0.00000, 9.82760],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0.,],
}
###########
# Ano-1 basis set 3s2p1d contr on H / 5s4p3d2f contr on O
# HF functional, used to test larger basis of our point dipole model
##########
self[("TIP3P", "HF", "ANOTHIRD", False, "0.0")] = \
{
("O1","charge"): 0.00 ,
("H2","charge"): 0.00 ,
("H3","charge"): 0.00 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.77675 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "quadrupole"): [ -3.71928, -0.00000, 0.00000, -5.61749, -0.00000, -4.57536 ],
("H2", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 9.14076, 0.00000, -0.00000, 7.80194, -0.00000, 8.41676 ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta") : [ 0.00000, 0.00000, -10.65484, 0.00000, -0.00000, 0.00000, 0.00000, -0.09868, 0.00000, -5.58499 ],
("H2", "beta") : [ 0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta") : [ 0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOTHIRD", True, "0.0")] = \
{
("O1","charge"): -0.69133 ,
("H2","charge"): 0.34567 ,
("H3","charge"): 0.34567 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.27049 ],
("H2", "dipole"): [ -0.15003, 0.00000, -0.12958 ],
("H3", "dipole"): [ 0.15003, 0.00000, -0.12958 ],
("O1", "quadrupole"): [ -3.52667, -0.00000, 0.00000, -4.74959, -0.00000, -4.12350 ],
("H2", "quadrupole"): [ -0.09631, -0.00000, 0.26320, -0.43395, -0.00000, -0.22593 ],
("H3", "quadrupole"): [ -0.09631, 0.00000, -0.26320, -0.43395, 0.00000, -0.22593 ],
("O1", "alpha"): [ 5.06978, 0.00000, -0.00000, 5.48358, 0.00000, 5.29845 ],
("H2", "alpha"): [ 2.03549, -0.00000, 1.06873, 1.15918, -0.00000, 1.55916 ],
("H3", "alpha"): [ 2.03549, 0.00000, -1.06873, 1.15918, -0.00000, 1.55916 ],
("O1", "beta") : [ 0.00000, 0.00000, -1.63836, 0.00000, -0.00000, 0.00000, 0.00000, 1.77486, 0.00000, 5.72592 ],
("H2", "beta") : [ -9.92098, 0.00000, -4.50824, -2.41472, 0.00000, -4.50137, 0.00000, -0.93677, 0.00000, -5.65546 ],
("H3", "beta") : [ 9.92098, 0.00000, -4.50824, 2.41472, -0.00000, 4.50137, -0.00000, -0.93677, -0.00000, -5.65546 ],
}
###########
# Ano-1 basis set 3s2p1d contr on H / 4s3p2d1f contr on O
##########
self[("TIP3P", "HF", "ANOPVTZ", True, "0.0")] = \
{
("O1","charge"): -0.68924 ,
("H2","charge"): 0.34462 ,
("H3","charge"): 0.34462 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.26854 ],
("H2", "dipole"): [ -0.14909, 0.00000, -0.12848 ],
("H3", "dipole"): [ 0.14909, 0.00000, -0.12848 ],
("O1", "quadrupole"): [ -3.52629, -0.00000, 0.00000, -4.83319, -0.00000, -4.14038 ],
("H2", "quadrupole"): [ -0.10524, -0.00000, 0.24821, -0.41413, 0.00000, -0.23295 ],
("H3", "quadrupole"): [ -0.10524, 0.00000, -0.24821, -0.41413, -0.00000, -0.23295 ],
("O1", "alpha"): [ 4.99975, 0.00000, 0.00000, 5.42466, -0.00000, 5.21387 ],
("H2", "alpha"): [ 2.06668, 0.00000, 1.11006, 1.18809, -0.00000, 1.61439 ],
("H3", "alpha"): [ 2.06668, 0.00000, -1.11006, 1.18809, -0.00000, 1.61439 ],
("O1", "beta"): [ 0.00000, 0.00000, -2.71468, -0.00000, -0.00000, 0.00000, 0.00000, 2.20954, 0.00000, 6.42961 ],
("H2", "beta"): [ -10.25193, 0.00000, -4.68122, -3.06785, 0.00000, -4.71183, 0.00000, -1.20570, 0.00000, -5.88955 ],
("H3", "beta"): [ 10.25193, 0.00000, -4.68122, 3.06785, -0.00000, 4.71183, 0.00000, -1.20570, 0.00000, -5.88955 ],
}
self[("TIP3P", "HF", "ANOPVTZ", False, "0.0")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ -0.00000, 0.00000, 0.77468 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "quadrupole"): [ -3.73676, -0.00000, -0.00000, -5.66144, -0.00000, -4.60627 ],
("H2", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 9.13310, 0.00000, 0.00000, 7.80084, -0.00000, 8.44265 ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[0., 0., -12.07791, 0.,0.,0.,0., -0.20139, 0., -5.34943],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,7., 0., 0., 0., 0.],
}
###########
# Basis corresponding to 6-31+G* contraction 2s (H) / 4s3p1d (O)
# Both for HF and B3LYP
# HF PART
self[("TIP3P", "HF", "ANO631", True, "0.0")] = \
{
( 'O1', "charge") : -0.66388 ,
( 'H2', "charge") : 0.33194 ,
( 'H3', "charge") : 0.33194 ,
( 'O1', "dipole") : [ 0.00000, 0.00000, 0.34510 ],
( 'H2', "dipole") : [ -0.16058, 0.00000, -0.11299 ],
( 'H3', "dipole") : [ 0.16058, 0.00000, -0.11299 ],
( 'O1', "quadrupole") : [ -3.34420, -0.00000, 0.00000, -4.87379, 0.00000, -4.12579 ],
( 'H2', "quadrupole") : [ -0.19022, -0.00000, 0.21775, -0.44564, -0.00000, -0.27199 ],
( 'H3', "quadrupole") : [ -0.19022, 0.00000, -0.21775, -0.44564, -0.00000, -0.27199 ],
( 'O1', "alpha") : [ 3.78327, 0.00000, -0.00000, 3.96610, -0.00000, 3.52669 ],
( 'H2', "alpha") : [ 1.55235, 0.00000, 1.15495, 0.60860, -0.00000, 1.21104 ],
( 'H3', "alpha") : [ 1.55235, 0.00000, -1.15495, 0.60860, -0.00000, 1.21104 ],
( 'O1', "beta") : [ 0.00000, 0.00000, -2.98428, -0.00000, 0.00000, 0.00000, 0.00000, 1.26746, 0.00000, 2.16734 ],
( 'H2', "beta") : [ -4.46818, 0.00000, -4.55909, -0.05601, 0.00000, -3.72030, 0.00000, 0.46040, 0.00000, -2.40410 ],
( 'H3', "beta") : [ 4.46818, 0.00000, -4.55909, 0.05601, -0.00000, 3.72030, 0.00000, 0.46040, 0.00000, -2.40410 ],
}
self[("TIP3P", "HF", "ANO631", False, "0.0")] = \
{
( 'O1', "charge") : 0. ,
( 'H2', "charge") : 0. ,
( 'H3', "charge") : 0. ,
( 'O1', "dipole") : [ 0.00000, 0.00000, 0.85413 ],
( 'H2', "dipole") : [ 0., 0., 0.,],
( 'H3', "dipole") : [ 0., 0., 0.,],
( 'O1', "quadrupole") : [ -3.72465, -0.00000, -0.00000, -5.76506, 0.00000, -4.66977 ],
( 'H2', "quadrupole") : [ 0., 0., 0., 0., 0., 0.,],
( 'H3', "quadrupole") : [ 0., 0., 0., 0., 0., 0.,],
( 'O1', "alpha") : [ 6.88797, 0.00000, -0.00000, 5.18329, -0.00000, 5.94878 ],
( 'H2', "alpha") : [ 0., 0., 0., 0., 0., 0.,],
( 'H3', "alpha") : [ 0., 0., 0., 0., 0., 0.,],
( 'O1', "beta") : [ 0.00000, 0.00000, -12.10246, -0.00000, -0.00000, 0.00000, 0.00000, 2.18826, 0.00000, -2.64087 ],
( 'H2', "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
( 'H3', "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
# B10LYP PArt
self[("TIP3P", "B3LYP", "ANO631", True, "0.0")] = \
{
( 'O1', "charge") : -0.66229 ,
( 'H2', "charge") : 0.33114 ,
( 'H3', "charge") : 0.33114 ,
( 'O1', "dipole") : [ 0.00000, 0.00000, 0.34276 ],
( 'H2', "dipole") : [ -0.16617, 0.00000, -0.11629 ],
( 'H3', "dipole") : [ 0.16617, 0.00000, -0.11629 ],
( 'O1', "quadrupole") : [ -3.46419, -0.00000, -0.00000, -5.12506, 0.00000, -4.31639 ],
( 'H2', "quadrupole") : [ -0.19639, -0.00000, 0.21589, -0.44755, -0.00000, -0.27801 ],
( 'H3', "quadrupole") : [ -0.19639, 0.00000, -0.21589, -0.44755, -0.00000, -0.27801 ],
( 'O1', "alpha") : [ 4.10574, 0.00000, 0.00000, 4.79229, -0.00000, 4.01912 ],
( 'H2', "alpha") : [ 1.53802, 0.00000, 1.19765, 0.90661, -0.00000, 1.37138 ],
( 'H3', "alpha") : [ 1.53802, 0.00000, -1.19765, 0.90661, -0.00000, 1.37138 ],
( 'O1', "beta") : [ 0.00000, 0.00000, -3.33162, -0.00000, -0.00000, 0.00000, 0.00000, -0.32217, 0.00000, 0.79136 ],
( 'H2', "beta") : [ -4.52138, 0.00000, -5.08062, -1.35494, 0.00000, -4.83366, 0.00000, -0.46318, 0.00000, -3.47921 ],
( 'H3', "beta") : [ 4.52138, 0.00000, -5.08062, 1.35494, -0.00000, 4.83366, 0.00000, -0.46318, 0.00000, -3.47921 ],
}
self[("TIP3P", "B3LYP", "ANO631", False, "0.0")] = \
{
( 'O1', "charge") : 0. ,
( 'H2', "charge") : 0. ,
( 'H3', "charge") : 0. ,
( 'O1', "dipole") : [ 0.00000, 0.00000, 0.84344 ],
( 'H2', "dipole") : [ 0., 0., 0.,],
( 'H3', "dipole") : [ 0., 0., 0.,],
( 'O1', "quadrupole") : [ -3.85696, -0.00000, -0.00000, -6.02017, 0.00000, -4.87241 ],
( 'H2', "quadrupole") : [ 0., 0., 0., 0., 0., 0.,],
( 'H3', "quadrupole") : [ 0., 0., 0., 0., 0., 0.,],
( 'O1', "alpha") : [ 7.18179, 0.00000, -0.00000, 6.60550, -0.00000, 6.76188 ],
( 'H2', "alpha") : [ 0., 0., 0., 0., 0., 0.,],
( 'H3', "alpha") : [ 0., 0., 0., 0., 0., 0.,],
( 'O1', "beta") : [ 0.00000, 0.00000, -13.49285, -0.00000, -0.00000, 0.00000, 0.00000, -1.24852, 0.00000, -6.16706 ],
( 'H2', "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
( 'H3', "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ],
}
###########
# TIP3P WORST represents the worst possible
# state a water can be in due to in MD using shake algortihm
# corresponds to angle and bond elongation by 2-5%
##########
self[("TIP3P_WORST", "HF", "ANOPVDZ", False, "0.0")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ -0.00187, -0.00000, 0.79514 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 7.47961, -0.00000, 0.18739, 5.74008, 0.00000, 6.90488 ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "quadrupole"): [ -3.77139, 0.00000, 0.03065, -5.85659, 0.00000, -4.67822 ],
("H2", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[ -0.44656, -0.00000, -14.33690, 0.44771, 0.00000, -1.20860, -0.00000, -2.29288, -0.00000, -5.99809 ],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P_WORST", "HF", "ANOPVDZ", True, "0.0")] = \
{
("O1","charge"): -0.67678,
("H2","charge"): 0.33677,
("H3","charge"): 0.34001,
("O1", "dipole"): [ -0.00749, 0.00000, 0.29811 ],
("H2", "dipole"): [ -0.15043, 0.00000, -0.13415 ],
("H3", "dipole"): [ 0.16064, -0.00000, -0.12866 ],
("O1", "quadrupole"): [ -3.57392, 0.00000, 0.01287, -4.94713, 0.00000, -4.23126 ],
("H2", "quadrupole"): [ -0.10746, 0.00000, 0.30128, -0.45904, 0.00000, -0.21041 ],
("H3", "quadrupole"): [ -0.09002, -0.00000, -0.28351, -0.45042, 0.00000, -0.23654 ],
("O1", "alpha"): [ 3.86191, -0.00000, 0.08836, 3.34296, -0.00000, 3.79683 ],
("H2", "alpha"): [ 1.82259, -0.00000, 1.12411, 1.19466, -0.00000, 1.64414 ],
("H3", "alpha"): [ 1.79512, -0.00000, -1.02508, 1.20247, 0.00000, 1.46391 ],
("O1", "beta"):[ -0.07769, -0.00000, -4.65289, 0.16970, 0.00000, -0.51643, -0.00000, 0.73722, -0.00000, 2.67808 ],
("H2", "beta"):[ -7.06240, 0.00000, -5.08211, -4.36480, 0.00000, -5.19464, 0.00000, -1.62429, 0.00000, -5.04076 ],
("H3", "beta"):[ 6.69352, -0.00000, -4.60190, 4.64281, 0.00000, 4.50247, -0.00000, -1.40581, -0.00000, -3.63541 ],
}
###########
# Ano-1 basis set 5s4p3d on H / 5s4p3d2f on Oxygen
##########
self[("TIP3P", "HF", "ANOMAX", True, "0.0")] = \
{
("O1","charge"): -0.68973 ,
("H2","charge"): 0.34487 ,
("H3","charge"): 0.34487 ,
("O1", "dipole"): [ -0.00000, 0.00000, 0.28805 ],
("H2", "dipole"): [ -0.14672, -0.00000, -0.13689 ],
("H3", "dipole"): [ 0.14672, -0.00000, -0.13689 ],
("O1", "quadrupole"): [ -3.53317, 0.00000, -0.00000, -4.77379, 0.00000, -4.11284 ],
("H2", "quadrupole"): [ -0.09797, -0.00000, 0.27017, -0.41790, 0.00000, -0.21275 ],
("H3", "quadrupole"): [ -0.09797, 0.00000, -0.27017, -0.41790, 0.00000, -0.21275 ],
("O1", "alpha"): [ 5.00292, -0.00000, 0.00000, 5.25771, 0.00000, 5.04491 ],
("H2", "alpha"): [ 2.09317, 0.00000, 1.07156, 1.27859, -0.00000, 1.70606 ],
("H3", "alpha"): [ 2.09317, -0.00000, -1.07156, 1.27859, -0.00000, 1.70606 ],
("O1", "beta"): [ -0.00000, 0.00000, -2.88803, -0.00000, 0.00000, -0.00000, 0.00000, 1.13599, 0.00000, 4.92356 ],
("H2", "beta"): [ -9.81729, -0.00000, -3.75680, -2.67421, -0.00000, -3.97196, -0.00000, -0.96396, -0.00000, -5.27024 ],
("H3", "beta"): [ 9.81729, -0.00000, -3.75680, 2.67421, -0.00000, 3.97196, -0.00000, -0.96396, 0.00000, -5.27024 ],
}
self[("TIP3P", "HF", "ANOMAX", False, "0.0")] = \
{
("O1","charge"): 0.0,
("H2","charge"): 0.0,
("H3","charge"): 0.0,
("O1", "dipole"): [ 0.00000, 0.00000, 0.77791 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "quadrupole"): [ -3.72911, -0.00000, -0.00000, -5.60959, 0.00000, -4.53834 ],
("H2", "quadrupole"): [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "quadrupole"): [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 9.18925, 0.00000, 0.00000, 7.81489, -0.00000, 8.45703 ],
("H2", "alpha"): [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"): [ 0.00000, 0.00000, -10.40163, -0.00000, -0.00000, -0.00000, 0.00000, -0.79193, -0.00000, -5.61692 ],
("H2", "beta"): [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "beta"): [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ],
}
###########
# Frequency dependant properties for TIP3P, 3s 2p 1d / 4s 3p 2d 1f
##########
self[("TIP3P", "HF", "ANOPVTZ", True, "0.0238927")] = \
{
("O1","charge"): -0.689,
("H2","charge"): 0.345,
("H3","charge"): 0.345,
("O1", "dipole"): [-0.000,0.000,0.269],
("H2", "dipole"): [-0.149,-0.000,-0.128],
("H3", "dipole"): [0.149,0.000,-0.128],
("O1", "alpha"):[4.973,0.000, -0.000, 5.350, -0.000,5.163],
("H2", "alpha"):[2.086,-0.000, 1.129, 1.233, -0.000,1.646],
("H3", "alpha"):[2.086,-0.000, -1.129, 1.233, -0.000,1.646],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVTZ", False, "0.0238927")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ -0.00000, 0.00000, 0.77468 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 9.14435, 0.00000, -0.00000, 7.81558, -0.00000, 8.45521],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVTZ", True, "0.0428227")] = \
{
("O1","charge"):-0.689,
("H2","charge"):0.345,
("H3","charge"):0.345,
("O1", "dipole"): [-0.000,0.000,0.269],
("H2", "dipole"): [-0.149,-0.000,-0.128],
("H3", "dipole"): [0.149,0.000,-0.128],
("O1", "alpha"): [4.960, 0.000, -0.000, 5.301, -0.000, 5.131],
("H2", "alpha"): [2.105, -0.000, 1.146, 1.274, -0.000, 1.676],
("H3", "alpha"): [2.105, -0.000, -1.146, 1.274, -0.000, 1.676],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVTZ", False, "0.0428227")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ -0.00000, 0.00000, 0.77468 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 9.16940, 0.00000, -0.00000,7.84863, -0.00000, 8.48327, ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVTZ", True, "0.0773571")] = \
{
("O1","charge"): -0.689,
("H2","charge"): 0.345,
("H3","charge"): 0.345,
("O1", "dipole"): [-0.000,0.000,0.269],
("H2", "dipole"): [-0.149,-0.000,-0.128],
("H3", "dipole"): [0.149,0.000,-0.128],
("O1", "alpha"):[4.951,0.000, -0.000,5.229, -0.000,5.090],
("H2", "alpha"):[2.151,-0.000,1.187, 1.366, -0.000,1.744],
("H3", "alpha"):[2.151,-0.000, -1.187,1.366, -0.000,1.744],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "HF", "ANOPVTZ", False, "0.0773571")] = \
{
("O1","charge"): 0.,
("H2","charge"): 0.,
("H3","charge"): 0.,
("O1", "dipole"): [ -0.00000, 0.00000, 0.77468 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 9.25300, 0.00000, -0.00000,7.96160, -0.00000, 8.57770 ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta"):[0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
("H2", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta"):[0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
######################
######### B3LYP
self[("TIP3P", "B3LYP", "ANOPVDZ", True, "0.0")] = \
{
("O1","charge"): -0.67622 ,
("H2","charge"): 0.33811 ,
("H3","charge"): 0.33811 ,
("O1", "dipole"): [ -0.00000, -0.00000, 0.28165 ],
("H2", "dipole"): [ -0.16619, -0.00000, -0.14213 ],
("H3", "dipole"): [ 0.16619, -0.00000, -0.14213 ],
("O1", "quadrupole"): [ -3.54979, 0.00000, 0.00000, -4.92332, -0.00000, -4.23732 ],
("H2", "quadrupole"): [ -0.10439, 0.00000, 0.28386, -0.45382, 0.00000, -0.23377 ],
("H3", "quadrupole"): [ -0.10439, -0.00000, -0.28386, -0.45382, 0.00000, -0.23377 ],
("O1", "alpha"): [ 4.02636, -0.00000, 0.00000, 3.61641, 0.00000, 4.00834 ],
("H2", "alpha"): [ 1.88224, 0.00000, 1.12749, 1.37735, -0.00000, 1.67836 ],
("H3", "alpha"): [ 1.88224, -0.00000, -1.12749, 1.37735, 0.00000, 1.67836 ],
("O1", "beta") : [ -0.00000, -0.00000, -5.57999, -0.00000, -0.00000, -0.00000, 0.00000, -0.78119, -0.00000, 1.24323 ],
("H2", "beta") : [ -7.46322, -0.00000, -5.55604, -6.78392, -0.00000, -6.11139, -0.00000, -2.53664, -0.00000, -5.29326 ],
("H3", "beta") : [ 7.46322, -0.00000, -5.55604, 6.78392, 0.00000, 6.11139, 0.00000, -2.53664, -0.00000, -5.29326 ],
}
self[("TIP3P", "B3LYP", "ANOPVDZ", False, "0.0")] = \
{
("O1","charge"): -0.00000 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.74607 ],
("H2", "dipole"): [ 0.0, 0., 0., ],
("H3", "dipole"): [ 0.0, 0., 0., ],
("O1", "quadrupole"): [ -3.75857, 0.00000, 0.00000, -5.83097, -0.00000, -4.70486 ],
("H2", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "alpha"): [ 7.79083, -0.00000, 0.00000, 6.37112, 0.00000, 7.36506 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0.,0., ],
("H3", "alpha"): [ 0., 0., 0., 0., 0.,0., ],
("O1", "beta") : [ -0.00000, -0.00000, -16.69207, -0.00000, 0.00000, -0.00000, 0.00000, -5.85447, -0.00000, -9.34328 ],
("H2", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,],
("H3", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,],
}
######################
######### B3LYP LARGEST
self[("TIP3P", "B3LYP", "ANOMAX", True, "0.0")] = \
{
("O1","charge"): -0.68417 ,
("H2","charge"): 0.34209 ,
("H3","charge"): 0.34209 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.26575 ],
("H2", "dipole"): [ -0.15840, -0.00000, -0.14783 ],
("H3", "dipole"): [ 0.15840, -0.00000, -0.14783 ],
("O1", "quadrupole"): [ -3.60194, 0.00000, 0.00000, -4.91566, 0.00000, -4.19790 ],
("H2", "quadrupole"): [ -0.12113, -0.00000, 0.25916, -0.43865, 0.00000, -0.24520 ],
("H3", "quadrupole"): [ -0.12113, 0.00000, -0.25916, -0.43865, 0.00000, -0.24520 ],
("O1", "alpha"): [ 5.65101, -0.00000, 0.00000, 6.32619, 0.00000, 5.85015 ],
("H2", "alpha"): [ 2.27620, 0.00000, 1.16702, 1.61501, -0.00000, 1.97747 ],
("H3", "alpha"): [ 2.27620, -0.00000, -1.16702, 1.61501, -0.00000, 1.97747 ],
("O1", "beta") : [ -0.00000, 0.00000, -3.93729, 0.00000, 0.00000, 0.00000, 0.00000, -0.14165, 0.00000, 5.25897 ],
("H2", "beta") : [ -12.09348, -0.00000, -4.74304, -4.54480, -0.00000, -4.99173, -0.00000, -1.99575, -0.00000, -7.02907 ],
("H3", "beta") : [ 12.09348, -0.00000, -4.74304, 4.54480, -0.00000, 4.99173, -0.00000, -1.99575, 0.00000, -7.02907 ],
}
self[("TIP3P", "B3LYP", "ANOMAX", False, "0.0")] = \
{
("O1","charge"): -0.00000 ,
("H2","charge"): 0.0 ,
("H3","charge"): 0.0 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.72757 ],
("H2", "dipole"): [ 0., 0., 0., ],
("H3", "dipole"): [ 0., 0., 0., ],
("O1", "quadrupole"): [ -3.84420, -0.00000, -0.00000, -5.79296, 0.00000, -4.68831 ],
("H2", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "quadrupole"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "alpha"): [ 10.20342, 0.00000, 0.00000, 9.55620, -0.00000, 9.80509 ],
("H2", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("H3", "alpha"): [ 0., 0., 0., 0., 0., 0., ],
("O1", "beta") : [ 0.00000, 0.00000, -13.42337, 0.00000, -0.00000, 0.00000, 0.00000, -4.13315, 0.00000, -8.79917 ],
("H2", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,],
("H3", "beta") : [ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,],
}
###########
# Ano-1 basis set 2p 1s contr on H / 3s2p1d contr on O
# CAMB3LYP functional
##########
self[("TIP3P", "CAMB3LYP", "ANOPVDZ", False, "0.0")] = \
{
("O1","charge"): 0.00 ,
("H2","charge"): 0.00 ,
("H3","charge"): 0.00 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.76134 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "quadrupole"): [ -3.76658, 0.00000, 0.00000, -5.84229, -0.00000, -4.71880 ],
("H2", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 7.72520, -0.00000, -0.00000, 6.26916, 0.00000, 7.27894 ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta") : [ 0.00000, -0.00000, -15.72415, 0.00000, 0.00000, 0.00000, 0.00000, -5.37426, -0.00000, -8.77188 ],
("H2", "beta") : [ 0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta") : [ 0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "CAMB3LYP", "ANOPVDZ", True, "0.0")] = \
{
("O1","charge"): -0.67772 ,
("H2","charge"): 0.33886 ,
("H3","charge"): 0.33886 ,
("O1", "dipole"): [ 0.00000, -0.00000, 0.28860 ],
("H2", "dipole"): [ -0.16423, -0.00000, -0.13881 ],
("H3", "dipole"): [ 0.16423, -0.00000, -0.13881 ],
("O1", "quadrupole"): [ -3.54964, 0.00000, 0.00000, -4.92888, -0.00000, -4.24084 ],
("H2", "quadrupole"): [ -0.10847, 0.00000, 0.28126, -0.45671, 0.00000, -0.23898 ],
("H3", "quadrupole"): [ -0.10847, -0.00000, -0.28126, -0.45671, 0.00000, -0.23898 ],
("O1", "alpha"): [ 3.99662, -0.00000, -0.00000, 3.57883, 0.00000, 3.97072 ],
("H2", "alpha"): [ 1.86429, 0.00000, 1.10726, 1.34517, 0.00000, 1.65411 ],
("H3", "alpha"): [ 1.86429, -0.00000, -1.10726, 1.34517, 0.00000, 1.65411 ],
("O1", "beta") : [ 0.00000, -0.00000, -5.17796, 0.00000, -0.00000, 0.00000, 0.00000, -0.61204, -0.00000, 1.44315 ],
("H2", "beta") : [ -7.23468, -0.00000, -5.27309, -6.33592, -0.00000, -5.80940, 0.00000, -2.38111, -0.00000, -5.10752 ],
("H3", "beta") : [ 7.23468, -0.00000, -5.27309, 6.33592, 0.00000, 5.80940, 0.00000, -2.38111, -0.00000, -5.10752 ],
}
###########
# Ano-1 basis set 3s2p1d contr on H / 4s3p2d1f contr on O
# CAMB3LYP functional
##########
self[("TIP3P", "CAMB3LYP", "ANOPVTZ", False, "0.0")] = \
{
("O1","charge"): 0.00 ,
("H2","charge"): 0.00 ,
("H3","charge"): 0.00 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.74366 ],
("H2", "dipole"): [ 0.0, 0.0, 0.0, ],
("H3", "dipole"): [ 0.0, 0.0, 0.0, ],
("O1", "quadrupole"): [ -3.85823, -0.00000, 0.00000, -5.90279, -0.00000, -4.80487 ],
("H2", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "quadrupole"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "alpha"): [ 9.95672, 0.00000, -0.00000, 9.45340, -0.00000, 9.74243 ],
("H2", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("H3", "alpha"): [ 0.00, 0.0, 0.0, 0.0, 0.0, 0.0, ],
("O1", "beta") : [ 0.00000, 0.00000, -13.80806, 0.00000, -0.00000, 0.00000, 0.00000, -2.93302, 0.00000, -6.86481 ],
("H2", "beta") : [ 0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
("H3", "beta") : [ 0., 0., 0., 0., 0. ,0., 0., 0., 0., 0.],
}
self[("TIP3P", "CAMB3LYP", "ANOPVTZ", True, "0.0")] = \
{
("O1","charge"): -0.68444 ,
("H2","charge"): 0.34222 ,
("H3","charge"): 0.34222 ,
("O1", "dipole"): [ 0.00000, 0.00000, 0.26119 ],
("H2", "dipole"): [ -0.16322, 0.00000, -0.13766 ],
("H3", "dipole"): [ 0.16322, 0.00000, -0.13766 ],
("O1", "quadrupole"): [ -3.62116, -0.00000, 0.00000, -5.04314, -0.00000, -4.28272 ],
("H2", "quadrupole"): [ -0.11853, -0.00000, 0.24137, -0.42982, 0.00000, -0.26108 ],
("H3", "quadrupole"): [ -0.11853, 0.00000, -0.24137, -0.42982, -0.00000, -0.26108 ],
("O1", "alpha"): [ 5.52584, 0.00000, -0.00000, 6.45054, -0.00000, 6.02933 ],
("H2", "alpha"): [ 2.21544, -0.00000, 1.19986, 1.50143, -0.00000, 1.85655 ],
("H3", "alpha"): [ 2.21544, 0.00000, -1.19986, 1.50143, -0.00000, 1.85655 ],
("O1", "beta") : [ 0.00000, 0.00000, -3.13712, -0.00000, -0.00000, -0.00000, -0.00000, 1.37488, 0.00000, 7.38910 ],
("H2", "beta") : [ -11.53175, 0.00000, -5.33547, -5.21485, 0.00000, -5.82925, 0.00000, -2.15395, 0.00000, -7.12696 ],
("H3", "beta") : [ 11.53175, 0.00000, -5.33547, 5.21485, -0.00000, 5.82925, 0.00000, -2.15395, 0.00000, -7.12696 ],
}
########################
# Paranitro at 6-31+G* Basis, 2s H, 4s3p1d O
self[("PNA", "HF", "ANO631", True, "0.0")] = \
{
( 'N1', "charge") : 0.65444 ,
( 'N2', "charge") : -0.50087 ,
( 'C3', "charge") : -0.03722 ,
( 'C4', "charge") : -0.04367 ,
( 'C5', "charge") : -0.20541 ,
( 'C6', "charge") : 0.23493 ,
( 'C7', "charge") : -0.20541 ,
( 'C8', "charge") : -0.04367 ,
( 'H9', "charge") : 0.16161 ,
( 'H10', "charge") : 0.12276 ,
( 'H11', "charge") : 0.25699 ,
( 'H12', "charge") : 0.25699 ,
( 'H13', "charge") : 0.12276 ,
( 'H14', "charge") : 0.16161 ,
( 'O15', "charge") : -0.46791 ,
( 'O16', "charge") : -0.46792 ,
( 'N1', "dipole") : [ -0.00063, 0.00654, 0.22999 ],
( 'N2', "dipole") : [ -0.00005, 0.00051, 0.19828 ],
( 'C3', "dipole") : [ 0.00023, -0.00243, -0.10677 ],
( 'C4', "dipole") : [ 0.18324, 0.01449, -0.13405 ],
( 'C5', "dipole") : [ 0.16741, 0.01940, 0.13095 ],
( 'C6', "dipole") : [ 0.00024, -0.00253, -0.12835 ],
( 'C7', "dipole") : [ -0.16804, -0.01276, 0.13095 ],
( 'C8', "dipole") : [ -0.18266, -0.02057, -0.13404 ],
( 'H9', "dipole") : [ 0.21152, 0.01744, -0.12081 ],
( 'H10', "dipole") : [ 0.22455, 0.02479, 0.13775 ],
( 'H11', "dipole") : [ 0.17520, 0.01970, 0.08889 ],
( 'H12', "dipole") : [ -0.17575, -0.01393, 0.08889 ],
( 'H13', "dipole") : [ -0.22517, -0.01831, 0.13776 ],
( 'H14', "dipole") : [ -0.21099, -0.02306, -0.12081 ],
( 'O15', "dipole") : [ 0.40570, 0.03476, -0.16323 ],
( 'O16', "dipole") : [ -0.40491, -0.04293, -0.16322 ],
( 'N1', "quadrupole") : [ -1.36535, 0.16542, -0.00285, -3.07553, 0.02962, -1.87906 ],
( 'N2', "quadrupole") : [ -3.22208, 0.17836, -0.00520, -5.06601, 0.05429, -2.99305 ],
( 'C3', "quadrupole") : [ -2.19650, 0.21681, -0.00301, -4.43817, 0.03131, -3.10849 ],
( 'C4', "quadrupole") : [ -2.86069, 0.13506, 0.25441, -4.19238, 0.06728, -2.39707 ],
( 'C5', "quadrupole") : [ -3.02675, 0.16341, -0.25721, -4.78064, 0.02699, -2.61229 ],
( 'C6', "quadrupole") : [ -1.98663, 0.16841, -0.00347, -3.72781, 0.03614, -2.17610 ],
( 'C7', "quadrupole") : [ -3.02907, 0.17542, 0.24741, -4.77834, 0.07535, -2.61231 ],
( 'C8', "quadrupole") : [ -2.85835, 0.12300, -0.26255, -4.19471, 0.01774, -2.39707 ],
( 'H9', "quadrupole") : [ -0.16949, 0.03041, -0.22170, -0.53873, -0.01809, -0.40795 ],
( 'H10', "quadrupole") : [ -0.20099, 0.04247, 0.23628, -0.58134, 0.02533, -0.47141 ],
( 'H11', "quadrupole") : [ -0.16497, 0.03784, 0.19766, -0.48820, 0.02114, -0.43950 ],
( 'H12', "quadrupole") : [ -0.16252, 0.02516, -0.19808, -0.49065, -0.01679, -0.43949 ],
( 'H13', "quadrupole") : [ -0.19887, 0.03152, -0.23679, -0.58346, -0.02001, -0.47140 ],
( 'H14', "quadrupole") : [ -0.17146, 0.04064, 0.22109, -0.53675, 0.02435, -0.40796 ],
( 'O15', "quadrupole") : [ -3.56502, 0.05068, -0.45998, -4.21549, -0.04647, -4.33418 ],
( 'O16', "quadrupole") : [ -3.56959, 0.07427, 0.46042, -4.21096, 0.04174, -4.33423 ],
( 'N1', "alpha") : [ 9.07865, 0.60521, -0.02534, 2.82290, 0.26444, 13.88995 ],
( 'N2', "alpha") : [ 2.94020, -0.20201, -0.01658, 5.03007, 0.17401, 13.13939 ],
( 'C3', "alpha") : [ 9.52554, 0.43015, -0.02918, 5.07856, 0.30530, 18.05289 ],
( 'C4', "alpha") : [ 7.95169, 0.31972, 2.83947, 5.36540, 0.45909, 13.22288 ],
( 'C5', "alpha") : [ 8.66851, 0.18595, -1.96447, 6.26625, -0.00580, 13.90440 ],
( 'C6', "alpha") : [ 9.14986, 0.42849, -0.02062, 4.71996, 0.21565, 14.10092 ],
( 'C7', "alpha") : [ 8.65137, 0.27561, 1.92991, 6.28365, 0.36726, 13.90433 ],
( 'C8', "alpha") : [ 7.97750, 0.18570, -2.87492, 5.33948, -0.08846, 13.22289 ],
( 'H9', "alpha") : [ 2.80113, 0.20580, -1.29228, 0.35421, -0.10606, 1.09222 ],
( 'H10', "alpha") : [ 3.24712, 0.31436, 1.70224, 0.41806, 0.18586, 1.34910 ],
( 'H11', "alpha") : [ 1.68368, 0.16504, 1.42337, 0.42716, 0.17578, 1.66285 ],
( 'H12', "alpha") : [ 1.69982, 0.08115, -1.43081, 0.41093, -0.09776, 1.66285 ],
( 'H13', "alpha") : [ 3.26227, 0.23584, -1.70657, 0.40287, -0.14082, 1.34914 ],
( 'H14', "alpha") : [ 2.78966, 0.26534, 1.28887, 0.36572, 0.14131, 1.09217 ],
( 'O15', "alpha") : [ 7.40285, 0.32410, -3.98665, 3.01495, -0.29732, 6.43266 ],
( 'O16', "alpha") : [ 7.36557, 0.51767, 3.97056, 3.05243, 0.46526, 6.43256 ],
( 'N1', "beta") : [ -0.25895, 0.94924, 39.31603, 0.16318, 3.57912, 0.54225, 0.00325, 1.47546, -5.67702, -246.75427 ],
( 'N2', "beta") : [ -0.03593, 0.13691, 8.06920, -0.13318, -1.56742, 0.31843, 1.62958, 19.84769, -3.32621, -88.23466 ],
( 'C3', "beta") : [ -0.20865, 0.86367, 37.69830, 0.19171, 3.97448, 0.59126, -0.69513, -6.26065, -6.19543, -290.30300 ],
( 'C4', "beta") : [ 43.48504, 0.63820, 4.12776, 14.67592, 0.15430, -21.95402, 4.72031, -2.88842, -3.97596, -90.06772 ],
( 'C5', "beta") : [ 19.23357, -1.83922, 24.90386, 16.69010, 1.74064, 21.83062, 6.48257, 6.86321, -0.33737, -85.47661 ],
( 'C6', "beta") : [ -0.13558, 0.41026, 17.46020, -0.00774, 0.48647, 0.36872, 1.08642, 11.64590, -3.85107, -130.72794 ],
( 'C7', "beta") : [ -19.60135, 3.02055, 24.84453, -16.54974, 1.86944, -21.37097, -5.29579, 6.92243, -4.47775, -85.47814 ],
( 'C8', "beta") : [ -43.53449, -0.45740, 3.92874, -14.58682, 1.41507, 22.30682, -5.31970, -2.68938, 0.26476, -90.06945 ],
( 'H9', "beta") : [ 11.17904, 0.74483, -4.76709, -0.45845, -0.52409, -1.78227, 0.19488, 0.86191, -0.05100, 5.12479 ],
( 'H10', "beta") : [ 13.68436, 1.18187, 8.17264, -0.27459, 0.97683, 2.08120, 0.28411, -0.84228, 0.27369, 3.42380 ],
( 'H11', "beta") : [ 5.17947, 0.60009, 4.52317, -1.10712, 0.17215, -2.50558, 0.21074, 2.74526, -0.49628, -0.88160 ],
( 'H12', "beta") : [ -5.26556, -0.33669, 4.55320, 1.11366, 0.03768, 2.55428, 0.36056, 2.71489, -0.01150, -0.88179 ],
( 'H13', "beta") : [ -13.80813, -0.80643, 8.20073, 0.36471, 0.84207, -2.09527, -0.30314, -0.87060, -0.12651, 3.42381 ],
( 'H14', "beta") : [ -11.11279, -0.95966, -4.76879, 0.40868, -0.49785, 1.75968, -0.15268, 0.86379, 0.28835, 5.12465 ],
( 'O15', "beta") : [ -7.92504, -1.75347, 10.12756, 3.32585, 1.92372, 34.87658, 1.22463, -3.11409, 1.87992, -71.19162 ],
( 'O16', "beta") : [ 7.76601, 2.24792, 10.21844, -3.15423, 1.13173, -34.60027, -1.89895, -3.20700, -4.77784, -71.19013 ],
}
self[("PNA", "HF", "ANO631", False, "0.0")] = \
{
( 'C3', "charge") : -0.00000 ,
( 'C3', "dipole") : [ 0.00774, -0.08127, -3.15541 ],
( 'C3', "quadrupole") : [ -28.74832, 1.65888, -0.03357, -45.89917, 0.34992, -31.48155 ],
( 'C3', "alpha") : [ 94.19542, 4.33812, -0.19303, 49.35263, 2.01773, 134.51120 ],
( 'C3', "beta") : [ -1.35899, 4.64066, 196.60848, 0.66196, 15.71434, 2.92148, 2.53165, 34.06812, -30.59722, -1234.15986 ],
}
########################
# Paranitro at ANOMAX, 5s4p3d H, 5s4p3d2f O, 7 6 4 3 S
self[("PNA", "HF", "ANOMAX", True, "0.0")] = \
{
( 'N1', "charge") : 0.67684 ,
( 'N2', "charge") : -0.51506 ,
( 'C3', "charge") : -0.03783 ,
( 'C4', "charge") : -0.04816 ,
( 'C5', "charge") : -0.21314 ,
( 'C6', "charge") : 0.24046 ,
( 'C7', "charge") : -0.21314 ,
( 'C8', "charge") : -0.04816 ,
( 'H9', "charge") : 0.16625 ,
( 'H10', "charge") : 0.12629 ,
( 'H11', "charge") : 0.26245 ,
( 'H12', "charge") : 0.26245 ,
( 'H13', "charge") : 0.12629 ,
( 'H14', "charge") : 0.16625 ,
( 'O15', "charge") : -0.47588 ,
( 'O16', "charge") : -0.47589 ,
( 'N1', "dipole") : [ -0.00065, 0.00676, 0.23582 ],
( 'N2', "dipole") : [ -0.00007, 0.00074, 0.21691 ],
( 'C3', "dipole") : [ 0.00022, -0.00231, -0.10101 ],
( 'C4', "dipole") : [ 0.19479, 0.01509, -0.15531 ],
( 'C5', "dipole") : [ 0.18965, 0.02190, 0.14695 ],
( 'C6', "dipole") : [ 0.00021, -0.00224, -0.12330 ],
( 'C7', "dipole") : [ -0.19035, -0.01452, 0.14695 ],
( 'C8', "dipole") : [ -0.19412, -0.02218, -0.15530 ],
( 'H9', "dipole") : [ 0.19879, 0.01647, -0.11078 ],
( 'H10', "dipole") : [ 0.20576, 0.02293, 0.13436 ],
( 'H11', "dipole") : [ 0.17532, 0.01962, 0.07413 ],
( 'H12', "dipole") : [ -0.17585, -0.01404, 0.07413 ],
( 'H13', "dipole") : [ -0.20636, -0.01656, 0.13436 ],
( 'H14', "dipole") : [ -0.19830, -0.02159, -0.11078 ],
( 'O15', "dipole") : [ 0.39123, 0.03407, -0.13432 ],
( 'O16', "dipole") : [ -0.39058, -0.04086, -0.13431 ],
( 'N1', "quadrupole") : [ -1.27997, 0.16771, -0.00277, -3.01390, 0.02879, -1.85783 ],
( 'N2', "quadrupole") : [ -3.29814, 0.14993, -0.00440, -4.84815, 0.04590, -3.11084 ],
( 'C3', "quadrupole") : [ -2.11391, 0.22564, -0.00308, -4.44679, 0.03199, -3.08892 ],
( 'C4', "quadrupole") : [ -2.97917, 0.12295, 0.29055, -4.17645, 0.06911, -2.44703 ],
( 'C5', "quadrupole") : [ -3.15402, 0.14466, -0.31611, -4.72799, 0.01864, -2.66691 ],
( 'C6', "quadrupole") : [ -1.89120, 0.18245, -0.00360, -3.77752, 0.03750, -2.15419 ],
( 'C7', "quadrupole") : [ -3.15684, 0.15927, 0.30683, -4.72519, 0.07833, -2.66694 ],
( 'C8', "quadrupole") : [ -2.97650, 0.10917, -0.29838, -4.17911, 0.01267, -2.44702 ],
( 'H9', "quadrupole") : [ -0.19364, 0.02553, -0.21956, -0.51170, -0.01873, -0.41678 ],
( 'H10', "quadrupole") : [ -0.23458, 0.03655, 0.23922, -0.55319, 0.02385, -0.51653 ],
( 'H11', "quadrupole") : [ -0.11628, 0.04318, 0.20054, -0.48984, 0.01997, -0.50280 ],
( 'H12', "quadrupole") : [ -0.11366, 0.02959, -0.20068, -0.49247, -0.01848, -0.50279 ],
( 'H13', "quadrupole") : [ -0.23244, 0.02549, -0.23939, -0.55533, -0.02202, -0.51653 ],
( 'H14', "quadrupole") : [ -0.19559, 0.03563, 0.21912, -0.50974, 0.02331, -0.41679 ],
( 'O15', "quadrupole") : [ -3.58208, 0.04857, -0.39524, -4.19364, -0.04165, -4.36768 ],
( 'O16', "quadrupole") : [ -3.58603, 0.06898, 0.39594, -4.18973, 0.03417, -4.36773 ],
( 'N1', "alpha") : [ 8.85708, 0.56399, -0.02558, 3.02760, 0.26696, 14.21226 ],
( 'N2', "alpha") : [ 3.63344, -0.11389, -0.01871, 4.81283, 0.19625, 13.72524 ],
( 'C3', "alpha") : [ 9.57203, 0.42511, -0.02906, 5.17849, 0.30398, 18.07423 ],
( 'C4', "alpha") : [ 8.33388, 0.34646, 2.71004, 5.43874, 0.44926, 13.38984 ],
( 'C5', "alpha") : [ 9.09294, 0.24308, -1.89180, 6.11500, 0.00867, 14.06172 ],
( 'C6', "alpha") : [ 9.19644, 0.41109, -0.02121, 4.94782, 0.22179, 14.51301 ],
( 'C7', "alpha") : [ 9.07629, 0.33014, 1.85580, 6.13189, 0.36770, 14.06166 ],
( 'C8', "alpha") : [ 8.35850, 0.21870, -2.74599, 5.41403, -0.07355, 13.38984 ],
( 'H9', "alpha") : [ 3.31851, 0.19507, -1.30513, 0.98045, -0.11490, 1.39996 ],
( 'H10', "alpha") : [ 3.75088, 0.29556, 1.78908, 1.13910, 0.18623, 1.73429 ],
( 'H11', "alpha") : [ 2.04382, 0.13429, 1.57965, 1.13654, 0.19154, 2.42540 ],
( 'H12', "alpha") : [ 2.06108, 0.04460, -1.58723, 1.11918, -0.11197, 2.42541 ],
( 'H13', "alpha") : [ 3.76685, 0.21280, -1.79192, 1.12309, -0.15696, 1.73434 ],
( 'H14', "alpha") : [ 3.30696, 0.25503, 1.30316, 0.99205, 0.13507, 1.39991 ],
( 'O15', "alpha") : [ 7.58493, 0.27858, -3.85659, 3.70363, -0.27971, 7.33907 ],
( 'O16', "alpha") : [ 7.54894, 0.46549, 3.83953, 3.73983, 0.45782, 7.33899 ],
( 'N1', "beta") : [ -0.24674, 0.92455, 38.29827, 0.16646, 3.59707, 0.51686, -0.13007, 0.41164, -5.41058, -240.02499 ],
( 'N2', "beta") : [ -0.09323, 0.30971, 13.63737, -0.10240, -1.10136, 0.27728, 1.73661, 21.10924, -2.89637, -68.03765 ],
( 'C3', "beta") : [ -0.19119, 0.82995, 36.06629, 0.17032, 3.61746, 0.57823, -0.61882, -4.91164, -6.05858, -282.41103 ],
( 'C4', "beta") : [ 49.50602, 0.75005, 4.76424, 16.55497, 0.11890, -21.24975, 5.39834, -2.27141, -3.91262, -90.36281 ],
( 'C5', "beta") : [ 25.32056, -1.82291, 23.69053, 18.89561, 1.57351, 20.97894, 7.25296, 7.07445, -0.32262, -80.59897 ],
( 'C6', "beta") : [ -0.14140, 0.41780, 17.80820, 0.00299, 0.59925, 0.34927, 1.02773, 11.13103, -3.64813, -123.53180 ],
( 'C7', "beta") : [ -25.67794, 2.94304, 23.60812, -18.76454, 1.83468, -20.53731, -6.01914, 7.15695, -4.30242, -80.60047 ],
( 'C8', "beta") : [ -49.55801, -0.53383, 4.55380, -16.46948, 1.43758, 21.60355, -5.96853, -2.06072, 0.19254, -90.36460 ],
( 'H9', "beta") : [ 18.21993, 0.71348, -6.19506, 1.67978, -0.57382, -0.52846, 0.97039, -0.20267, 0.16034, 5.60356 ],
( 'H10', "beta") : [ 21.53655, 1.14499, 9.35277, 2.31142, 0.81994, 3.39643, 1.54534, 1.20875, 0.37103, 8.47261 ],
( 'H11', "beta") : [ 8.09066, 0.30432, 6.67720, 1.32428, 0.11738, 1.42278, 1.36373, 5.33020, -0.01077, 11.87251 ],
( 'H12', "beta") : [ -8.21543, 0.06014, 6.71207, -1.34440, -0.04633, -1.39465, -0.20969, 5.29479, -0.28097, 11.87246 ],
( 'H13', "beta") : [ -21.68092, -0.71181, 9.36491, -2.24348, 0.75906, -3.40509, -1.17742, 1.19650, -0.28074, 8.47275 ],
( 'H14', "beta") : [ -18.13305, -0.99439, -6.21557, -1.72446, -0.46764, 0.48853, -1.13045, -0.18188, 0.25776, 5.60350 ],
( 'O15', "beta") : [ -1.93253, -1.89134, 6.13173, 5.50979, 1.78288, 37.28200, 1.82731, -5.48104, 2.07970, -79.42248 ],
( 'O16', "beta") : [ 1.83767, 2.20349, 6.23528, -5.34219, 0.94427, -36.99991, -2.95012, -5.58695, -5.03888, -79.42096 ],
}
self[("PNA", "HF", "ANOMAX", False, "0.0")] = \
{
( 'C3', "charge") : -0.00000 ,
( 'C3', "dipole") : [ 0.00750, -0.07874, -3.06787 ],
( 'C3', "quadrupole") : [ -29.10404, 1.57529, -0.03103, -45.39075, 0.32335, -32.04731 ],
( 'C3', "alpha") : [ 99.50257, 4.30612, -0.19596, 55.00027, 2.04819, 141.22515 ],
( 'C3', "beta") : [ -1.35905, 4.64724, 194.49015, 0.62467, 15.01283, 2.77869, 2.91818, 39.21726, -29.10131, -1162.87835 ],
}
########################
# Sulfur at ANOMAX, 5s4p3d H, 5s4p3d2f O, 7 6 4 3 S
self[("SULFACID", "HF", "ANOMAX", True, "0.0")] = \
{
( 'O1', "charge") : -0.69023 ,
( 'O2', "charge") : -0.88433 ,
( 'O3', "charge") : -0.84863 ,
( 'O4', "charge") : -0.70849 ,
( 'S5', "charge") : 2.38084 ,
( 'H6', "charge") : 0.37518 ,
( 'H7', "charge") : 0.37565 ,
( 'O1', "dipole") : [ -0.21659, -0.02003, -0.09954 ],
( 'O2', "dipole") : [ 0.03493, -0.01601, 0.02440 ],
( 'O3', "dipole") : [ -0.00068, -0.01229, -0.00415 ],
( 'O4', "dipole") : [ -0.12403, 0.17831, 0.11774 ],
( 'S5', "dipole") : [ 0.07157, -0.04802, -0.02985 ],
( 'H6', "dipole") : [ 0.14074, -0.01769, 0.04182 ],
( 'H7', "dipole") : [ 0.08568, -0.08261, -0.08710 ],
( 'O1', "quadrupole") : [ -3.73625, 0.06547, 0.28038, -4.28819, 0.11445, -4.15058 ],
( 'O2', "quadrupole") : [ -4.20757, -0.01204, -0.10611, -4.58521, 0.00089, -4.48863 ],
( 'O3', "quadrupole") : [ -4.17184, 0.00809, 0.07452, -4.46481, 0.00024, -4.38202 ],
( 'O4', "quadrupole") : [ -4.12701, -0.33915, -0.16756, -3.97495, 0.11615, -4.23677 ],
( 'S5', "quadrupole") : [ -2.89781, -0.06922, -0.09609, -3.86437, -0.02293, -3.42908 ],
( 'H6', "quadrupole") : [ 0.02081, 0.02934, 0.18254, -0.45672, -0.03898, -0.33597 ],
( 'H7', "quadrupole") : [ -0.22255, -0.17939, -0.12785, -0.22466, 0.18579, -0.31899 ],
( 'O1', "alpha") : [ 3.51425, -0.08975, -0.03313, 6.41831, 2.38832, 5.36512 ],
( 'O2', "alpha") : [ 7.48007, 0.13163, -2.30002, 3.93320, -0.06999, 5.36829 ],
( 'O3', "alpha") : [ 7.66296, 0.00829, 2.33460, 3.86751, -0.01588, 5.21921 ],
( 'O4', "alpha") : [ 3.49875, -0.21143, 0.08489, 6.69419, -2.39766, 5.43204 ],
( 'S5', "alpha") : [ 8.91885, -0.08143, -0.03457, 9.18131, -0.19378, 9.17023 ],
( 'H6', "alpha") : [ 2.00390, 0.53536, 0.90440, 1.12549, 0.43775, 1.54153 ],
( 'H7', "alpha") : [ 1.32598, -0.86242, -0.14837, 2.51405, 0.26649, 0.95392 ],
( 'O1', "beta") : [ -1.19788, 4.14521, 4.57258, -0.28367, 0.75174, 0.28927, 9.19208, -2.29214, 1.35563, 8.00317 ],
( 'O2', "beta") : [ 14.01741, 0.12744, 0.62830, 3.49678, -0.17315, 2.15251, 1.51731, -3.98532, 0.12590, -12.74794 ],
( 'O3', "beta") : [ -13.37306, 0.13957, 1.84493, -3.81899, 0.19343, -1.54033, 0.45102, -3.05382, 0.23543, -10.95478 ],
( 'O4', "beta") : [ -0.93973, -4.42760, 3.25769, 0.63190, 0.68107, 0.00811, -11.20030, -1.78666, -1.16994, 9.63899 ],
( 'S5', "beta") : [ -1.04301, -0.16879, -3.11356, 0.99276, 0.33016, 0.50892, -2.18914, 2.94148, 1.16527, 0.83186 ],
( 'H6', "beta") : [ 7.29777, 3.14960, 4.05254, 1.55985, 1.45162, 3.29223, 5.92988, 1.55736, 2.45244, 7.80573 ],
( 'H7', "beta") : [ 4.07728, -3.64612, 0.77142, 3.55332, 0.28192, 0.41583, -14.71201, -1.34022, -2.23497, 1.77583 ],
}
self[("SULFACID", "HF", "ANOMAX", False, "0.0")] = \
{
( 'S5', "charge") : 0.000 ,
( 'S5', "dipole") : [ -0.926, 0.361, -1.046 ],
( 'S5', "quadrupole") : [ -19.342, -0.497, 0.040, -21.859, 0.356, -21.342 ],
( 'S5', "alpha") : [ 34.405, -0.570, 0.808, 33.734, 0.415, 33.050 ],
( 'S5', "beta") : [ 8.839, -0.681, 12.014, 6.132, 3.517, 5.127, -11.011, -7.959, 1.930, 4.353 ],
}
########################
# Sulfur at ANO631, 2s H, 4s 3p 1d O, 5s 4p 1d S
self[("SULFACID", "HF", "ANO631", True, "0.0")] = \
{
( 'O1', "charge") : -0.66248 ,
( 'O2', "charge") : -0.85161 ,
( 'O3', "charge") : -0.81368 ,
( 'O4', "charge") : -0.68032 ,
( 'S5', "charge") : 2.26987 ,
( 'H6', "charge") : 0.36955 ,
( 'H7', "charge") : 0.36867 ,
( 'O1', "dipole") : [ -0.24138, 0.00133, -0.08855 ],
( 'O2', "dipole") : [ 0.08946, -0.01199, -0.00881 ],
( 'O3', "dipole") : [ -0.06218, -0.00973, -0.03164 ],
( 'O4', "dipole") : [ -0.13736, 0.16894, 0.15038 ],
( 'S5', "dipole") : [ 0.06302, -0.04415, -0.02069 ],
( 'H6', "dipole") : [ 0.14274, 0.01523, 0.06789 ],
( 'H7', "dipole") : [ 0.08944, -0.11427, -0.06563 ],
( 'O1', "quadrupole") : [ -3.69566, 0.10354, 0.33752, -4.23968, 0.19690, -4.09767 ],
( 'O2', "quadrupole") : [ -4.11086, -0.00582, -0.16008, -4.59383, 0.00560, -4.47534 ],
( 'O3', "quadrupole") : [ -4.05032, 0.01309, 0.15495, -4.48657, -0.00101, -4.35710 ],
( 'O4', "quadrupole") : [ -4.14375, -0.40546, -0.17715, -3.83254, 0.08408, -4.22706 ],
( 'S5', "quadrupole") : [ -3.06519, -0.07326, -0.07444, -4.08027, -0.01586, -3.64654 ],
( 'H6', "quadrupole") : [ -0.09381, 0.03552, 0.16076, -0.45203, -0.00808, -0.37049 ],
( 'H7', "quadrupole") : [ -0.29721, -0.16068, -0.09674, -0.25655, 0.14404, -0.37854 ],
( 'O1', "alpha") : [ 3.01121, -0.15613, -0.10486, 6.10581, 2.54062, 4.97255 ],
( 'O2', "alpha") : [ 7.35994, 0.14241, -2.68849, 3.02821, -0.05498, 4.73665 ],
( 'O3', "alpha") : [ 7.46454, 0.02056, 2.68239, 2.97853, -0.01345, 4.54987 ],
( 'O4', "alpha") : [ 3.04322, -0.18230, 0.12428, 6.30126, -2.62799, 5.12251 ],
( 'S5', "alpha") : [ 8.79002, -0.05728, -0.03835, 9.08649, -0.21403, 9.04315 ],
( 'H6', "alpha") : [ 1.67523, 0.49384, 0.93175, 0.59810, 0.43562, 1.04128 ],
( 'H7', "alpha") : [ 0.90239, -0.91373, -0.22128, 1.97477, 0.29217, 0.51466 ],
( 'O1', "beta") : [ 0.09245, 3.14837, 4.28801, -0.44767, 0.25118, -0.14784, 7.74042, -3.41002, 0.32361, 6.85361 ],
( 'O2', "beta") : [ 10.26366, -0.04652, 0.81976, 2.52173, -0.13969, 1.62570, 1.08822, -3.51090, 0.10288, -9.44733 ],
( 'O3', "beta") : [ -9.62912, 0.06154, 1.35496, -2.41543, 0.20117, -1.20492, 0.25698, -2.83063, 0.19451, -8.07041 ],
( 'O4', "beta") : [ -0.41939, -3.88791, 3.26245, 0.06312, 0.95305, 0.37233, -8.37294, -2.45584, -0.65706, 8.16404 ],
( 'S5', "beta") : [ -0.46375, -0.50858, -3.94821, 1.23758, -0.02998, 0.61198, -2.00382, 3.01995, 1.01565, 0.37314 ],
( 'H6', "beta") : [ 5.11242, 2.09937, 3.74173, -0.07852, 1.31735, 2.13930, 2.59766, 0.38000, 1.53612, 3.64744 ],
( 'H7', "beta") : [ 1.48932, -2.29368, 0.22308, 3.16506, 1.03319, 0.01039, -8.67823, -1.54181, -0.94273, 1.81919 ],
}
self[("SULFACID", "HF", "ANO631", False, "0.0")] = \
{
( 'S5', "charge") : 0.00000 ,
( 'S5', "dipole") : [ -0.95102, 0.37432, -1.00532 ],
( 'S5', "quadrupole") : [ -19.45679, -0.49308, 0.14482, -21.94147, 0.40567, -21.55274 ],
( 'S5', "alpha") : [ 32.24655, -0.65263, 0.68544, 30.07317, 0.35795, 29.98067 ],
( 'S5', "beta") : [ 6.44559, -1.42742, 9.74178, 4.04586, 3.58628, 3.40695, -7.37171, -10.34923, 1.57297, 3.33969 ],
}
#ANO631 is 4s 3p 1s on C/N/O and 2s on H
#PMMA_N is first monomer with lacks last hydrogen
self[("PMMA_N", "B3LYP", "ANO631", True, "0.0")] = \
{
'meta' : { 'label' : 'pdb_name', },
( 'CA' , 'charge') : 0.11437,
( 'CA' , 'dipole') : [ -0.05953, 0.02462, -0.17322, ],
( 'CA' , 'quadrupole') : [ -1.81175, -0.10393, -0.01421, -1.89593, 0.03295, -2.45931, ],
( 'CA' , 'alpha' ) : [ 1.40025, 3.33168, 0.25813, 8.55867, 4.78894, 4.67763, ],
( 'CA' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CB1', 'charge') : -0.40517,
( 'CB1', 'dipole') : [ -0.19475, 0.09780, 0.07520, ],
( 'CB1', 'quadrupole') : [ -3.59312, -0.11896, -0.12785, -3.76255, 0.04833, -3.72534, ],
( 'CB1', 'alpha' ) : [ 2.37257, -0.18822, -0.57278, 11.09377, 7.82287, 3.60705, ],
( 'CB1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CB2', 'charge') : 0.47145,
( 'CB2', 'dipole') : [ -0.05280, -0.02779, 0.10719, ],
( 'CB2', 'quadrupole') : [ -1.78095, -0.00383, -0.07756, -3.62978, -0.04581, -2.54583, ],
( 'CB2', 'alpha' ) : [ -1.00104, 3.50028, 2.95375, 8.93335, 8.80164, 6.25874, ],
( 'CB2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'OG1', 'charge') : -0.15843,
( 'OG1', 'dipole') : [ 0.02573, -0.08093, -0.25488, ],
( 'OG1', 'quadrupole') : [ -3.53251, -0.02815, -0.11355, -3.51849, 0.21775, -2.94617, ],
( 'OG1', 'alpha' ) : [ -1.64610, 2.23123, 2.22457, 8.98174, 7.09970, 7.50340, ],
( 'OG1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'OG2', 'charge') : -0.38628,
( 'OG2', 'dipole') : [ 0.21899, 0.12469, 0.13162, ],
( 'OG2', 'quadrupole') : [ -3.61079, 0.34493, -0.01656, -3.54551, 0.15736, -3.59450, ],
( 'OG2', 'alpha' ) : [ 3.85672, 3.54384, 2.83390, 9.56677, 6.04351, 4.34729, ],
( 'OG2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CD' , 'charge') : -0.39846,
( 'CD' , 'dipole') : [ -0.22970, -0.13110, -0.09043, ],
( 'CD' , 'quadrupole') : [ -3.24210, 0.26214, 0.14496, -3.42773, 0.13724, -3.63840, ],
( 'CD' , 'alpha' ) : [ 2.36766, 3.76096, 1.22085, 9.63410, 4.64251, 2.98817, ],
( 'CD' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'C' , 'charge') : -0.21526,
( 'C' , 'dipole') : [ 0.27425, -0.08002, 0.19604, ],
( 'C' , 'quadrupole') : [ -3.09483, 0.35905, 0.01735, -2.89807, 0.05954, -3.24017, ],
( 'C' , 'alpha' ) : [ 0.67561, 3.42692, 2.27091, 12.45121, 4.84047, 2.75562, ],
( 'C' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HN' , 'charge') : -0.04548,
( 'HN' , 'dipole') : [ 0.64809, 0.12959, -0.30340, ],
( 'HN' , 'quadrupole') : [ -2.29405, -0.31919, -0.52773, -2.96100, -0.07444, -3.51435, ],
( 'HN' , 'alpha' ) : [ -1.52880, 1.85152, -2.35509, 7.17132, 7.05669, 2.86354, ],
( 'HN' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB1', 'charge') : -0.32672,
( 'HB1', 'dipole') : [ -0.43868, 0.10315, 0.23000, ],
( 'HB1', 'quadrupole') : [ -3.35943, -0.00095, 0.34483, -3.95445, 0.22488, -3.04335, ],
( 'HB1', 'alpha' ) : [ -0.33051, 1.67708, 3.90512, 5.03851, 6.03733, 6.37822, ],
( 'HB1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB2', 'charge') : 0.13468,
( 'HB2', 'dipole') : [ -0.01092, 0.29442, -0.10333, ],
( 'HB2', 'quadrupole') : [ -0.59928, -0.01802, -0.01467, 0.00799, -0.21718, -0.50137, ],
( 'HB2', 'alpha' ) : [ -0.54316, 0.86735, 0.08147, 4.03139, 0.25064, 0.04243, ],
( 'HB2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB3', 'charge') : 0.13811,
( 'HB3', 'dipole') : [ -0.21961, -0.02083, -0.21942, ],
( 'HB3', 'quadrupole') : [ -0.24672, 0.04920, 0.31880, -0.56676, 0.03182, -0.19045, ],
( 'HB3', 'alpha' ) : [ 0.58095, 0.34759, 1.63845, 1.09209, 1.39728, 0.79618, ],
( 'HB3', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD1', 'charge') : 0.11935,
( 'HD1', 'dipole') : [ -0.10565, -0.14281, 0.26659, ],
( 'HD1', 'quadrupole') : [ -0.52492, 0.11610, -0.15884, -0.47869, -0.26392, -0.12625, ],
( 'HD1', 'alpha' ) : [ -2.23656, 1.37398, -0.68251, 2.26946, 2.20402, 1.29883, ],
( 'HD1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD2', 'charge') : 0.12798,
( 'HD2', 'dipole') : [ 0.07606, 0.30036, 0.05277, ],
( 'HD2', 'quadrupole') : [ -0.55532, 0.17412, 0.03529, 0.03367, 0.09434, -0.54758, ],
( 'HD2', 'alpha' ) : [ 1.26661, 0.05985, -0.07959, 3.33883, 0.10893, 0.95539, ],
( 'HD2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD3', 'charge') : 0.14179,
( 'HD3', 'dipole') : [ 0.12892, 0.21041, -0.13988, ],
( 'HD3', 'quadrupole') : [ -0.42856, 0.18813, -0.12005, -0.19824, -0.18710, -0.47385, ],
( 'HD3', 'alpha' ) : [ -2.25715, 1.68903, -0.17382, 3.14842, 1.31037, 0.33991, ],
( 'HD3', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'H1' , 'charge') : -0.07036,
( 'H1' , 'dipole') : [ -0.34434, -0.02515, -0.16266, ],
( 'H1' , 'quadrupole') : [ -0.99505, -0.69968, -0.13581, -1.22510, -0.00808, -1.25753, ],
( 'H1' , 'alpha' ) : [ 1.80204, -4.16431, -2.82730, 1.94736, 4.06522, 1.33172, ],
( 'H1' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'H2' , 'charge') : 0.48823,
( 'H2' , 'dipole') : [ -0.32754, -0.37421, 0.09791, ],
( 'H2' , 'quadrupole') : [ -1.20031, 0.07233, 0.13009, -4.19247, 0.18662, -2.48105, ],
( 'H2' , 'alpha' ) : [ 2.44667, 3.56913, 4.76453, 5.17492, 9.62153, 7.01924, ],
( 'H2' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
}
#ANO631 is 4s 3p 1s on C/N/O and 2s on H
#PMMA_N is first monomer with lacks last hydrogen
self[("PMMA", "B3LYP", "ANO631", True, "0.0")] = \
{
'meta' : { 'label' : 'pdb_name', },
( 'CA' , 'charge') : -0.11784,
( 'CA' , 'dipole') : [ -0.63829, 0.16060, 0.29620, ],
( 'CA' , 'quadrupole') : [ -5.82561, -0.51797, -1.01054, -6.68704, 0.09846, -6.53244, ],
( 'CA' , 'alpha' ) : [ 14.61554, -2.45780, -0.49838, 12.54147, 1.54056, 7.72138, ],
( 'CA' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CB1', 'charge') : -0.15883,
( 'CB1', 'dipole') : [ 0.10395, 0.17860, 0.16991, ],
( 'CB1', 'quadrupole') : [ -3.48512, 0.15507, 0.15035, -3.27864, 0.33058, -3.24950, ],
( 'CB1', 'alpha' ) : [ 7.23509, 2.34605, 1.63406, 8.67598, 1.46970, 6.30975, ],
( 'CB1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CB2', 'charge') : -0.22919,
( 'CB2', 'dipole') : [ -0.19592, -0.26389, 0.16885, ],
( 'CB2', 'quadrupole') : [ -2.98513, -0.20569, 0.25527, -3.05822, -0.06614, -3.21392, ],
( 'CB2', 'alpha' ) : [ 10.94932, -0.98400, 1.14483, 6.52633, -1.40518, 5.50276, ],
( 'CB2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'OG1', 'charge') : -0.39930,
( 'OG1', 'dipole') : [ 0.27798, -0.00544, -0.00414, ],
( 'OG1', 'quadrupole') : [ -3.03185, -0.05327, 0.03483, -3.71108, -0.01132, -3.61270, ],
( 'OG1', 'alpha' ) : [ 9.35677, -1.56462, 0.90268, 5.85534, -0.30190, 5.10519, ],
( 'OG1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'OG2', 'charge') : -0.20858,
( 'OG2', 'dipole') : [ -0.25685, -0.19190, 0.15132, ],
( 'OG2', 'quadrupole') : [ -2.67052, -0.25557, 0.20509, -3.11262, -0.03557, -3.22374, ],
( 'OG2', 'alpha' ) : [ 8.10260, -1.28088, 0.89433, 7.82115, -2.05356, 5.97997, ],
( 'OG2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CD' , 'charge') : 0.11534,
( 'CD' , 'dipole') : [ -0.11618, -0.28853, -0.10975, ],
( 'CD' , 'quadrupole') : [ -0.56039, 0.17512, 0.06316, -0.08250, 0.21871, -0.48385, ],
( 'CD' , 'alpha' ) : [ 1.40586, 1.27192, 0.69325, 2.59715, 1.07986, 0.93789, ],
( 'CD' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'C' , 'charge') : -0.34450,
( 'C' , 'dipole') : [ 0.25249, -0.37278, 0.05519, ],
( 'C' , 'quadrupole') : [ -3.37636, 0.66788, -0.29323, -3.95910, 0.61088, -3.38586, ],
( 'C' , 'alpha' ) : [ 8.24861, 4.86858, -0.86937, 4.51489, 2.43749, 5.32757, ],
( 'C' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB1', 'charge') : 0.13815,
( 'HB1', 'dipole') : [ 0.26331, 0.16179, -0.02798, ],
( 'HB1', 'quadrupole') : [ -0.08433, 0.29073, -0.03392, -0.35588, -0.00365, -0.56894, ],
( 'HB1', 'alpha' ) : [ 2.47865, 1.16448, -0.54223, 1.03173, -0.28901, 0.61029, ],
( 'HB1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB2', 'charge') : 0.11871,
( 'HB2', 'dipole') : [ 0.05771, -0.30816, -0.06058, ],
( 'HB2', 'quadrupole') : [ -0.55740, -0.10676, -0.02422, 0.03062, 0.11497, -0.61478, ],
( 'HB2', 'alpha' ) : [ 0.60588, -0.72262, -0.23409, 3.31004, 1.11645, 0.97344, ],
( 'HB2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB3', 'charge') : 0.12646,
( 'HB3', 'dipole') : [ -0.20457, 0.10440, -0.19673, ],
( 'HB3', 'quadrupole') : [ -0.22809, -0.17347, 0.29032, -0.45762, -0.14236, -0.33774, ],
( 'HB3', 'alpha' ) : [ 1.74464, -0.67842, 1.31591, 0.66376, -0.62109, 2.02593, ],
( 'HB3', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD1', 'charge') : 0.14170,
( 'HD1', 'dipole') : [ -0.15437, 0.23706, -0.02334, ],
( 'HD1', 'quadrupole') : [ -0.37117, -0.27556, 0.03641, -0.20740, -0.06965, -0.52315, ],
( 'HD1', 'alpha' ) : [ 0.83023, -1.06693, 0.06319, 3.18367, -0.07987, 0.32228, ],
( 'HD1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD2', 'charge') : 0.13724,
( 'HD2', 'dipole') : [ -0.01135, -0.10761, 0.26867, ],
( 'HD2', 'quadrupole') : [ -0.57231, -0.01704, -0.04711, -0.48482, -0.22774, -0.08893, ],
( 'HD2', 'alpha' ) : [ 0.45002, -0.01151, 0.41378, 0.58290, -0.58466, 3.16006, ],
( 'HD2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD3', 'charge') : 0.14818,
( 'HD3', 'dipole') : [ 0.27912, 0.04822, -0.08576, ],
( 'HD3', 'quadrupole') : [ 0.03042, 0.10087, -0.16966, -0.50489, -0.02303, -0.46999, ],
( 'HD3', 'alpha' ) : [ 3.64072, 0.91835, -0.72085, 0.61695, -0.20477, 0.48766, ],
( 'HD3', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'H1' , 'charge') : 0.58073,
( 'H1' , 'dipole') : [ -0.07841, 0.12404, -0.27410, ],
( 'H1' , 'quadrupole') : [ 0.38383, -0.03725, -0.30779, 0.60251, -0.07269, 1.47366, ],
( 'H1' , 'alpha' ) : [ -1.25650, 0.06600, 0.06955, 1.92222, 0.50057, 3.68812, ],
( 'H1' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'H2' , 'charge') : -0.04825,
( 'H2' , 'dipole') : [ 0.48391, 0.47023, -0.27795, ],
( 'H2' , 'quadrupole') : [ -1.61985, 0.38907, -0.30204, -0.91710, 0.33424, -0.82184, ],
( 'H2' , 'alpha' ) : [ -0.91085, 1.52225, -1.84851, 1.83510, 2.96751, 5.48240, ],
( 'H2' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
}
#ANO631 is 4s 3p 1s on C/N/O and 2s on H
#PMMA_N is first monomer with lacks last hydrogen
self[("PMMA_C", "B3LYP", "ANO631", True, "0.0")] = \
{
'meta' : { 'label' : 'pdb_name', },
( 'CA' , 'charge') : 0.09090,
( 'CA' , 'dipole') : [ -0.02544, 0.04033, -0.15658, ],
( 'CA' , 'quadrupole') : [ -1.94723, -0.14191, -0.00229, -2.14520, 0.04847, -2.64436, ],
( 'CA' , 'alpha' ) : [ 4.01482, 3.35435, -0.84809, 8.93336, 0.32187, 5.41772, ],
( 'CA' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CB1', 'charge') : -0.40628,
( 'CB1', 'dipole') : [ -0.20055, 0.09286, 0.07620, ],
( 'CB1', 'quadrupole') : [ -3.59732, -0.12807, -0.12315, -3.76400, 0.04551, -3.72279, ],
( 'CB1', 'alpha' ) : [ 10.02339, -1.79021, -1.96708, 7.59906, 1.15400, 6.84889, ],
( 'CB1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CB2', 'charge') : 0.47170,
( 'CB2', 'dipole') : [ -0.05208, -0.02350, 0.10393, ],
( 'CB2', 'quadrupole') : [ -1.76455, -0.01104, -0.08033, -3.63993, -0.04871, -2.53012, ],
( 'CB2', 'alpha' ) : [ 8.82717, 0.90321, 1.49064, 4.80070, 0.12514, 10.89934, ],
( 'CB2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'OG1', 'charge') : -0.51611,
( 'OG1', 'dipole') : [ 0.46126, -0.00885, -0.23994, ],
( 'OG1', 'quadrupole') : [ -3.58007, 0.01058, -0.39657, -4.30117, -0.03033, -4.50021, ],
( 'OG1', 'alpha' ) : [ 8.02344, 0.32047, -2.35870, 3.14336, 0.12946, 5.02574, ],
( 'OG1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'OG2', 'charge') : -0.32499,
( 'OG2', 'dipole') : [ -0.43823, 0.10473, 0.22834, ],
( 'OG2', 'quadrupole') : [ -3.35410, -0.00336, 0.34459, -3.95608, 0.22198, -3.03722, ],
( 'OG2', 'alpha' ) : [ 5.35716, 0.18922, 3.05916, 2.62060, 1.05770, 9.18009, ],
( 'OG2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'CD' , 'charge') : -0.15883,
( 'CD' , 'dipole') : [ 0.02656, -0.07893, -0.25405, ],
( 'CD' , 'quadrupole') : [ -3.53730, -0.03205, -0.11732, -3.52650, 0.21177, -2.95011, ],
( 'CD' , 'alpha' ) : [ 5.24622, 0.25709, 1.10133, 6.02255, 0.94589, 10.95941, ],
( 'CD' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'C' , 'charge') : -0.24058,
( 'C' , 'dipole') : [ 0.20940, -0.13166, 0.19645, ],
( 'C' , 'quadrupole') : [ -3.38882, 0.31223, -0.00687, -2.94892, 0.02443, -3.33665, ],
( 'C' , 'alpha' ) : [ 7.83192, 2.67407, 1.80058, 10.35335, -0.29867, 6.20996, ],
( 'C' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB1', 'charge') : 0.13822,
( 'HB1', 'dipole') : [ -0.21857, -0.01962, -0.21951, ],
( 'HB1', 'quadrupole') : [ -0.24996, 0.04889, 0.31694, -0.56632, 0.03302, -0.19236, ],
( 'HB1', 'alpha' ) : [ 2.19358, -0.04313, 1.37299, 0.41904, 0.02058, 1.50332, ],
( 'HB1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB2', 'charge') : 0.11873,
( 'HB2', 'dipole') : [ -0.10416, -0.14163, 0.26660, ],
( 'HB2', 'quadrupole') : [ -0.52858, 0.11444, -0.15773, -0.48197, -0.25997, -0.13081, ],
( 'HB2', 'alpha' ) : [ 1.14095, 0.47324, -1.34083, 0.87376, -0.87849, 2.87424, ],
( 'HB2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HB3', 'charge') : 0.12649,
( 'HB3', 'dipole') : [ 0.06007, 0.29071, 0.05763, ],
( 'HB3', 'quadrupole') : [ -0.53014, 0.17215, 0.02862, 0.03798, 0.09765, -0.53110, ],
( 'HB3', 'alpha' ) : [ 0.62410, 0.41195, 0.01901, 3.27262, 0.70892, 0.53573, ],
( 'HB3', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD1', 'charge') : 0.14172,
( 'HD1', 'dipole') : [ 0.12895, 0.21061, -0.13987, ],
( 'HD1', 'quadrupole') : [ -0.42902, 0.18810, -0.12059, -0.19852, -0.18818, -0.47415, ],
( 'HD1', 'alpha' ) : [ 0.73178, 0.78052, -0.69845, 1.80239, -1.41586, 1.80508, ],
( 'HD1', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD2', 'charge') : 0.13732,
( 'HD2', 'dipole') : [ 0.15682, -0.24337, -0.00719, ],
( 'HD2', 'quadrupole') : [ -0.38278, -0.26089, -0.01051, -0.15370, -0.02396, -0.60917, ],
( 'HD2', 'alpha' ) : [ 0.92010, -1.13029, -0.26659, 2.60377, 0.62146, 0.66646, ],
( 'HD2', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'HD3', 'charge') : 0.14819,
( 'HD3', 'dipole') : [ -0.27296, -0.04375, -0.10558, ],
( 'HD3', 'quadrupole') : [ 0.00628, 0.08393, 0.20481, -0.51562, 0.03631, -0.43523, ],
( 'HD3', 'alpha' ) : [ 3.12562, 0.50952, 1.52823, 0.43551, 0.26265, 1.18563, ],
( 'HD3', 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'H1' , 'charge') : 0.11813,
( 'H1' , 'dipole') : [ -0.00069, -0.00491, 0.30469, ],
( 'H1' , 'quadrupole') : [ -0.61446, -0.01316, -0.01685, -0.64178, 0.01695, 0.00745, ],
( 'H1' , 'alpha' ) : [ 0.51853, 0.10710, 0.48346, 0.67469, -0.16342, 3.92166, ],
( 'H1' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
( 'H2' , 'charge') : 0.15568,
( 'H2' , 'dipole') : [ 0.24367, -0.13543, -0.10613, ],
( 'H2' , 'quadrupole') : [ -0.13979, -0.26009, -0.21920, -0.46053, 0.13594, -0.40496, ],
( 'H2' , 'alpha' ) : [ 2.05913, -0.82942, -0.31819, 1.16610, 0.24148, 0.51192, ],
( 'H2' , 'beta' ) : [ 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, ],
}