Source code for basislistother
"""Module with commands building :py:class:`~basislist.BasisFamily` objects
for Pople and other non-Dunning orbital basis sets. Some
plausible fitting basis sets are supplied as defaults.
"""
from basislist import *
[docs]def load_basfam_other():
# Pople
basis_sto3g = BasisFamily('STO-3G')
basis_321g = BasisFamily('3-21G')
basisfamily_list.append(basis_sto3g)
basisfamily_list.append(basis_321g)
basis_631g = BasisFamily('6-31G')
basis_631g_d_ = BasisFamily('6-31G(d)')
basis_631g_d_p_ = BasisFamily('6-31G(d,p)')
basis_631gs = BasisFamily('6-31G*', '6-31g_d_')
basis_631gss = BasisFamily('6-31G**', '6-31g_d_p_')
basis_631pg = BasisFamily('6-31+G')
basis_631pg_d_ = BasisFamily('6-31+G(d)')
basis_631pg_d_p_ = BasisFamily('6-31+G(d,p)')
basis_631pgs = BasisFamily('6-31+G*', '6-31pg_d_')
basis_631pgss = BasisFamily('6-31+G**', '6-31pg_d_p_')
basis_631ppg = BasisFamily('6-31++G')
basis_631ppg_d_ = BasisFamily('6-31++G(d)')
basis_631ppg_d_p_ = BasisFamily('6-31++G(d,p)')
basis_631ppgs = BasisFamily('6-31++G*', '6-31ppg_d_')
basis_631ppgss = BasisFamily('6-31++G**', '6-31ppg_d_p_')
basisfamily_list.append(basis_631g)
basisfamily_list.append(basis_631g_d_)
basisfamily_list.append(basis_631g_d_p_)
basisfamily_list.append(basis_631gs)
basisfamily_list.append(basis_631gss)
basisfamily_list.append(basis_631pg)
basisfamily_list.append(basis_631pg_d_)
basisfamily_list.append(basis_631pg_d_p_)
basisfamily_list.append(basis_631pgs)
basisfamily_list.append(basis_631pgss)
basisfamily_list.append(basis_631ppg)
basisfamily_list.append(basis_631ppg_d_)
basisfamily_list.append(basis_631ppg_d_p_)
basisfamily_list.append(basis_631ppgs)
basisfamily_list.append(basis_631ppgss)
basis_6311g = BasisFamily('6-311G')
basis_6311g_d_ = BasisFamily('6-311G(d)')
basis_6311g_d_p_ = BasisFamily('6-311G(d,p)')
basis_6311gs = BasisFamily('6-311G*', '6-311g_d_')
basis_6311gss = BasisFamily('6-311G**', '6-311g_d_p_')
basis_6311g_2d_ = BasisFamily('6-311G(2d)')
basis_6311g_2d_p_ = BasisFamily('6-311G(2d,p)')
basis_6311g_2d_2p_ = BasisFamily('6-311G(2d,2p)')
basis_6311g_2df_ = BasisFamily('6-311G(2df)')
basis_6311g_2df_p_ = BasisFamily('6-311G(2df,p)')
basis_6311g_2df_2p_ = BasisFamily('6-311G(2df,2p)')
basis_6311g_2df_2pd_ = BasisFamily('6-311G(2df,2pd)')
basis_6311g_3df_ = BasisFamily('6-311G(3df)')
basis_6311g_3df_p_ = BasisFamily('6-311G(3df,p)')
basis_6311g_3df_2p_ = BasisFamily('6-311G(3df,2p)')
basis_6311g_3df_2pd_ = BasisFamily('6-311G(3df,2pd)')
basis_6311g_3df_3pd_ = BasisFamily('6-311G(3df,3pd)')
basisfamily_list.append(basis_6311g)
basisfamily_list.append(basis_6311g_d_)
basisfamily_list.append(basis_6311g_d_p_)
basisfamily_list.append(basis_6311gs)
basisfamily_list.append(basis_6311gss)
basisfamily_list.append(basis_6311g_2d_)
basisfamily_list.append(basis_6311g_2d_p_)
basisfamily_list.append(basis_6311g_2d_2p_)
basisfamily_list.append(basis_6311g_2df_)
basisfamily_list.append(basis_6311g_2df_p_)
basisfamily_list.append(basis_6311g_2df_2p_)
basisfamily_list.append(basis_6311g_2df_2pd_)
basisfamily_list.append(basis_6311g_3df_)
basisfamily_list.append(basis_6311g_3df_p_)
basisfamily_list.append(basis_6311g_3df_2p_)
basisfamily_list.append(basis_6311g_3df_2pd_)
basisfamily_list.append(basis_6311g_3df_3pd_)
basis_6311pg = BasisFamily('6-311+G')
basis_6311pg_d_ = BasisFamily('6-311+G(d)')
basis_6311pg_d_p_ = BasisFamily('6-311+G(d,p)')
basis_6311pgs = BasisFamily('6-311+G*', '6-311pg_d_')
basis_6311pgss = BasisFamily('6-311+G**', '6-311pg_d_p_')
basis_6311pg_2d_ = BasisFamily('6-311+G(2d)')
basis_6311pg_2d_p_ = BasisFamily('6-311+G(2d,p)')
basis_6311pg_2d_2p_ = BasisFamily('6-311+G(2d,2p)')
basis_6311pg_2df_ = BasisFamily('6-311+G(2df)')
basis_6311pg_2df_p_ = BasisFamily('6-311+G(2df,p)')
basis_6311pg_2df_2p_ = BasisFamily('6-311+G(2df,2p)')
basis_6311pg_2df_2pd_ = BasisFamily('6-311+G(2df,2pd)')
basis_6311pg_3df_ = BasisFamily('6-311+G(3df)')
basis_6311pg_3df_p_ = BasisFamily('6-311+G(3df,p)')
basis_6311pg_3df_2p_ = BasisFamily('6-311+G(3df,2p)')
basis_6311pg_3df_2pd_ = BasisFamily('6-311+G(3df,2pd)')
basis_6311pg_3df_3pd_ = BasisFamily('6-311+G(3df,3pd)')
basisfamily_list.append(basis_6311pg)
basisfamily_list.append(basis_6311pg_d_)
basisfamily_list.append(basis_6311pg_d_p_)
basisfamily_list.append(basis_6311pgs)
basisfamily_list.append(basis_6311pgss)
basisfamily_list.append(basis_6311pg_2d_)
basisfamily_list.append(basis_6311pg_2d_p_)
basisfamily_list.append(basis_6311pg_2d_2p_)
basisfamily_list.append(basis_6311pg_2df_)
basisfamily_list.append(basis_6311pg_2df_p_)
basisfamily_list.append(basis_6311pg_2df_2p_)
basisfamily_list.append(basis_6311pg_2df_2pd_)
basisfamily_list.append(basis_6311pg_3df_)
basisfamily_list.append(basis_6311pg_3df_p_)
basisfamily_list.append(basis_6311pg_3df_2p_)
basisfamily_list.append(basis_6311pg_3df_2pd_)
basisfamily_list.append(basis_6311pg_3df_3pd_)
basis_6311ppg = BasisFamily('6-311++G')
basis_6311ppg_d_ = BasisFamily('6-311++G(d)')
basis_6311ppg_d_p_ = BasisFamily('6-311++G(d,p)')
basis_6311ppgs = BasisFamily('6-311++G*', '6-311ppg_d_')
basis_6311ppgss = BasisFamily('6-311++G**', '6-311ppg_d_p_')
basis_6311ppg_2d_ = BasisFamily('6-311++G(2d)')
basis_6311ppg_2d_p_ = BasisFamily('6-311++G(2d,p)')
basis_6311ppg_2d_2p_ = BasisFamily('6-311++G(2d,2p)')
basis_6311ppg_2df_ = BasisFamily('6-311++G(2df)')
basis_6311ppg_2df_p_ = BasisFamily('6-311++G(2df,p)')
basis_6311ppg_2df_2p_ = BasisFamily('6-311++G(2df,2p)')
basis_6311ppg_2df_2pd_ = BasisFamily('6-311++G(2df,2pd)')
basis_6311ppg_3df_ = BasisFamily('6-311++G(3df)')
basis_6311ppg_3df_p_ = BasisFamily('6-311++G(3df,p)')
basis_6311ppg_3df_2p_ = BasisFamily('6-311++G(3df,2p)')
basis_6311ppg_3df_2pd_ = BasisFamily('6-311++G(3df,2pd)')
basis_6311ppg_3df_3pd_ = BasisFamily('6-311++G(3df,3pd)')
basisfamily_list.append(basis_6311ppg)
basisfamily_list.append(basis_6311ppg_d_)
basisfamily_list.append(basis_6311ppg_d_p_)
basisfamily_list.append(basis_6311ppgs)
basisfamily_list.append(basis_6311ppgss)
basisfamily_list.append(basis_6311ppg_2d_)
basisfamily_list.append(basis_6311ppg_2d_p_)
basisfamily_list.append(basis_6311ppg_2d_2p_)
basisfamily_list.append(basis_6311ppg_2df_)
basisfamily_list.append(basis_6311ppg_2df_p_)
basisfamily_list.append(basis_6311ppg_2df_2p_)
basisfamily_list.append(basis_6311ppg_2df_2pd_)
basisfamily_list.append(basis_6311ppg_3df_)
basisfamily_list.append(basis_6311ppg_3df_p_)
basisfamily_list.append(basis_6311ppg_3df_2p_)
basisfamily_list.append(basis_6311ppg_3df_2pd_)
basisfamily_list.append(basis_6311ppg_3df_3pd_)
# Ahlrichs
basis_def2sv_p_ = BasisFamily('def2-SV(P)')
basis_def2svp = BasisFamily('def2-SVP')
basis_def2svpd = BasisFamily('def2-SVPD')
basis_def2tzvp = BasisFamily('def2-TZVP')
basis_def2tzvpd = BasisFamily('def2-TZVPD')
basis_def2tzvpp = BasisFamily('def2-TZVPP')
basis_def2tzvppd = BasisFamily('def2-TZVPPD')
basis_def2qzvp = BasisFamily('def2-QZVP')
basis_def2qzvpd = BasisFamily('def2-QZVPD')
basis_def2qzvpp = BasisFamily('def2-QZVPP')
basis_def2qzvppd = BasisFamily('def2-QZVPPD')
basisfamily_list.append(basis_def2sv_p_)
basisfamily_list.append(basis_def2svp)
basisfamily_list.append(basis_def2svpd)
basisfamily_list.append(basis_def2tzvp)
basisfamily_list.append(basis_def2tzvpd)
basisfamily_list.append(basis_def2tzvpp)
basisfamily_list.append(basis_def2tzvppd)
basisfamily_list.append(basis_def2qzvp)
basisfamily_list.append(basis_def2qzvpd)
basisfamily_list.append(basis_def2qzvpp)
basisfamily_list.append(basis_def2qzvppd)
# Others
basis_dz = BasisFamily('DZ')
basis_dzp = BasisFamily('DZP')
basis_dzvp = BasisFamily('DZVP')
basis_psi3dzp = BasisFamily('psi3-DZP')
basis_psi3tz2p = BasisFamily('psi3-TZ2P')
basis_psi3tz2pf = BasisFamily('psi3-TZ2PF')
basis_sadlejlpoldl = BasisFamily('sadlej-lpol-dl')
basis_sadlejlpolds = BasisFamily('sadlej-lpol-ds')
basis_sadlejlpolfl = BasisFamily('sadlej-lpol-fl')
basis_sadlejlpolfs = BasisFamily('sadlej-lpol-fs')
basisfamily_list.append(basis_dz)
basisfamily_list.append(basis_dzp)
basisfamily_list.append(basis_dzvp)
basisfamily_list.append(basis_psi3dzp)
basisfamily_list.append(basis_psi3tz2p)
basisfamily_list.append(basis_psi3tz2pf)
basisfamily_list.append(basis_sadlejlpoldl)
basisfamily_list.append(basis_sadlejlpolds)
basisfamily_list.append(basis_sadlejlpolfl)
basisfamily_list.append(basis_sadlejlpolfs)
# Here lie practical (non-validated) fitting bases for
# Pople orbital basis sets
basis_sto3g.add_jkfit('cc-pvdz-ri')
basis_sto3g.add_rifit('cc-pvdz-ri')
basis_321g.add_jkfit('cc-pvdz-ri')
basis_321g.add_rifit('cc-pvdz-ri')
basis_631g.add_jkfit('cc-pvdz-jkfit')
basis_631g_d_.add_jkfit('cc-pvdz-jkfit')
basis_631g_d_p_.add_jkfit('cc-pvdz-jkfit')
basis_631gs.add_jkfit('cc-pvdz-jkfit')
basis_631gss.add_jkfit('cc-pvdz-jkfit')
basis_631g.add_rifit('cc-pvdz-ri')
basis_631g_d_.add_rifit('cc-pvdz-ri')
basis_631g_d_p_.add_rifit('cc-pvdz-ri')
basis_631gs.add_rifit('cc-pvdz-ri')
basis_631gss.add_rifit('cc-pvdz-ri')
basis_631pg.add_jkfit('heavy-aug-cc-pvdz-jkfit')
basis_631pg_d_.add_jkfit('heavy-aug-cc-pvdz-jkfit')
basis_631pg_d_p_.add_jkfit('heavy-aug-cc-pvdz-jkfit')
basis_631pgs.add_jkfit('heavy-aug-cc-pvdz-jkfit')
basis_631pgss.add_jkfit('heavy-aug-cc-pvdz-jkfit')
basis_631pg.add_rifit('heavy-aug-cc-pvdz-ri')
basis_631pg_d_.add_rifit('heavy-aug-cc-pvdz-ri')
basis_631pg_d_p_.add_rifit('heavy-aug-cc-pvdz-ri')
basis_631pgs.add_rifit('heavy-aug-cc-pvdz-ri')
basis_631pgss.add_rifit('heavy-aug-cc-pvdz-ri')
basis_631ppg.add_jkfit('aug-cc-pvdz-jkfit')
basis_631ppg_d_.add_jkfit('aug-cc-pvdz-jkfit')
basis_631ppg_d_p_.add_jkfit('aug-cc-pvdz-jkfit')
basis_631ppgs.add_jkfit('aug-cc-pvdz-jkfit')
basis_631ppgss.add_jkfit('aug-cc-pvdz-jkfit')
basis_631ppg.add_rifit('aug-cc-pvdz-ri')
basis_631ppg_d_.add_rifit('aug-cc-pvdz-ri')
basis_631ppg_d_p_.add_rifit('aug-cc-pvdz-ri')
basis_631ppgs.add_rifit('aug-cc-pvdz-ri')
basis_631ppgss.add_rifit('aug-cc-pvdz-ri')
basis_6311g.add_jkfit('cc-pvtz-jkfit')
basis_6311g_d_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_d_p_.add_jkfit('cc-pvtz-jkfit')
basis_6311gs.add_jkfit('cc-pvtz-jkfit')
basis_6311gss.add_jkfit('cc-pvtz-jkfit')
basis_6311g_2d_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_2d_p_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_2d_2p_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_2df_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_2df_p_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_2df_2p_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_2df_2pd_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_3df_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_3df_p_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_3df_2p_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_3df_2pd_.add_jkfit('cc-pvtz-jkfit')
basis_6311g_3df_3pd_.add_jkfit('cc-pvtz-jkfit')
basis_6311g.add_rifit('cc-pvtz-ri')
basis_6311g_d_.add_rifit('cc-pvtz-ri')
basis_6311g_d_p_.add_rifit('cc-pvtz-ri')
basis_6311gs.add_rifit('cc-pvtz-ri')
basis_6311gss.add_rifit('cc-pvtz-ri')
basis_6311g_2d_.add_rifit('cc-pvtz-ri')
basis_6311g_2d_p_.add_rifit('cc-pvtz-ri')
basis_6311g_2d_2p_.add_rifit('cc-pvtz-ri')
basis_6311g_2df_.add_rifit('cc-pvtz-ri')
basis_6311g_2df_p_.add_rifit('cc-pvtz-ri')
basis_6311g_2df_2p_.add_rifit('cc-pvtz-ri')
basis_6311g_2df_2pd_.add_rifit('cc-pvtz-ri')
basis_6311g_3df_.add_rifit('cc-pvtz-ri')
basis_6311g_3df_p_.add_rifit('cc-pvtz-ri')
basis_6311g_3df_2p_.add_rifit('cc-pvtz-ri')
basis_6311g_3df_2pd_.add_rifit('cc-pvtz-ri')
basis_6311g_3df_3pd_.add_rifit('cc-pvtz-ri')
basis_6311pg.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_d_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_d_p_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pgs.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pgss.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_2d_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_2d_p_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_2d_2p_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_2df_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_2df_p_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_2df_2p_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_2df_2pd_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_3df_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_3df_p_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_3df_2p_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_3df_2pd_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg_3df_3pd_.add_jkfit('heavy-aug-cc-pvtz-jkfit')
basis_6311pg.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_d_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_d_p_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pgs.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pgss.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_2d_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_2d_p_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_2d_2p_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_2df_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_2df_p_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_2df_2p_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_2df_2pd_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_3df_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_3df_p_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_3df_2p_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_3df_2pd_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311pg_3df_3pd_.add_rifit('heavy-aug-cc-pvtz-ri')
basis_6311ppg.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_d_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_d_p_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppgs.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppgss.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_2d_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_2d_p_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_2d_2p_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_2df_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_2df_p_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_2df_2p_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_2df_2pd_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_3df_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_3df_p_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_3df_2p_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_3df_2pd_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg_3df_3pd_.add_jkfit('aug-cc-pvtz-jkfit')
basis_6311ppg.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_d_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_d_p_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppgs.add_rifit('aug-cc-pvtz-ri')
basis_6311ppgss.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_2d_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_2d_p_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_2d_2p_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_2df_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_2df_p_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_2df_2p_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_2df_2pd_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_3df_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_3df_p_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_3df_2p_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_3df_2pd_.add_rifit('aug-cc-pvtz-ri')
basis_6311ppg_3df_3pd_.add_rifit('aug-cc-pvtz-ri')