as_seh = [[3, 2, 16], [5, 3, 15], [7, 4, 14], [17, 9, 9], [23, 12, 6], [25, 13, 5]]
# Generate basis name list
basis_name_list = []
for s1 in ['cc-pV_Z', 'cc-pCV_Z']:
for s2 in ['D', 'T', 'Q', '5']:
basis_name_list.append(s1.replace('_', s2))
for molecule, active_spaces in [(mol_oh, as_oh), (mol_sh, as_sh)]: # , (mol_oh, as_seh)]:
for calc_soc in [1]:
for basis_name in basis_name_list:
for active_space in active_spaces:
basis_custom_repo = get_basis_from_ccRepo(molecule,
basis_name,
if_missing=basis_name.replace('cc-pC', 'cc-p'))
basis_custom_repo = trucate_basis(basis_custom_repo,
shells=['G', 'H', 'I', 'J', 'K'])
qc_input = QchemInput(molecule,
jobtype='sp',
exchange='hf',
correlation='rasci',
purecart='1111',
unrestricted='False',
thresh=14,
scf_convergence=8,
max_cis_cycles=150,
basis=basis_custom_repo,
for atom, active_spaces in [(atom_c, {
'singlet': as_c_singlet,
'triplet': as_c_triplet
}), (atom_o, {
'singlet': as_o_singlet,
'triplet': as_o_triplet
}), (atom_si, {
'singlet': as_si_singlet,
'triplet': as_si_triplet
}), (atom_s, {
'singlet': as_s_singlet,
'triplet': as_s_triplet
})]:
for basis_name in ['cc-pCVTZ']:
basis_custom_repo = get_basis_from_ccRepo(atom, basis_name)
basis_custom_repo = trucate_basis(basis_custom_repo,
shells=['G', 'H', 'I', 'J', 'K'])
qc_input_s = QchemInput(
atom,
jobtype='sp',
exchange='hf',
correlation='rasci',
unrestricted='False',
thresh=14,
scf_convergence=11,
cis_convergence=9,
max_cis_cycles=150,
max_scf_cycles=100,
# Standard input using a custom basis obtained from previous calculation
qc_input = QchemInput(molecule,
jobtype='sp',
exchange='hf',
basis=basis_custom)
output = get_output_from_qchem(qc_input,
processors=4,
force_recalculation=False,
parser=basic_parser_qchem
)
print('scf_energy (custom basis: 6-31G): ', output['scf_energy'])
# Get custom basis from ccRepo online repository
basis_custom_repo = get_basis_from_ccRepo(molecule, 'cc-pVTZ')
qc_input = QchemInput(molecule,
jobtype='sp',
exchange='hf',
basis=basis_custom_repo)
output = get_output_from_qchem(qc_input,
processors=4,
force_recalculation=False,
parser=basic_parser_qchem
)
print('scf_energy (custom basis: cc-pVTZ): ', output['scf_energy'])
