From c19aff3a325595fda13cea86e9ac1efe68ab9e98 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Wed, 6 Sep 2023 13:33:41 +0200 Subject: [PATCH] change multiplicty option to 2S+1 --- PyDuck.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/PyDuck.py b/PyDuck.py index c4453c9..60c8edd 100644 --- a/PyDuck.py +++ b/PyDuck.py @@ -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('--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('-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('-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, basis = input_basis, charge = charge, - spin = multiplicity + spin = multiplicity - 1 ) #Fix the unit for the lengths