PTEROSOR/QuAcK
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change multiplicty option to 2S+1

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Antoine Marie 2023-09-06 13:33:41 +02:00
parent 8ffa4ff1a8
commit c19aff3a32
1 changed files with 2 additions and 2 deletions
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PyDuck.py
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@ -19,7 +19,7 @@ parser.add_argument('--bohr', default='Angstrom', action='store_const', const='B
parser.add_argument('-c', '--charge', type=int, default=0, help='Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1. Default is 0') parser.add_argument('-c', '--charge', type=int, default=0, help='Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1. Default is 0')
parser.add_argument('--cartesian', default=False, action='store_true', help='Add this option if you want to use cartesian basis functions.') parser.add_argument('--cartesian', default=False, action='store_true', help='Add this option if you want to use cartesian basis functions.')
parser.add_argument('-fc', '--frozen_core', type=bool, default=False, help='Freeze core MOs. Default is false') parser.add_argument('-fc', '--frozen_core', type=bool, default=False, help='Freeze core MOs. Default is false')
parser.add_argument('-m', '--multiplicity', type=int, default=0, help='Number of unpaired electrons 2S. Default is 0 therefore singlet') parser.add_argument('-m', '--multiplicity', type=int, default=1, help='Spin multiplicity. Default is 1 therefore singlet')
parser.add_argument('--working_dir', type=str, default=QuAcK_dir, help='Set a working directory to run the calculation.') parser.add_argument('--working_dir', type=str, default=QuAcK_dir, help='Set a working directory to run the calculation.')
parser.add_argument('-x', '--xyz', type=str, required=True, help='Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension') parser.add_argument('-x', '--xyz', type=str, required=True, help='Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension')
@ -52,7 +52,7 @@ mol = gto.M(
atom = list_pos_atom, atom = list_pos_atom,
basis = input_basis, basis = input_basis,
charge = charge, charge = charge,
spin = multiplicity spin = multiplicity - 1
) )
#Fix the unit for the lengths #Fix the unit for the lengths