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')