Provide in description of your cluster in project_conf.py the command and modules for gaussian:
CLUSTERS['cee'] = {
'address':'d.aksenov@10.30.16.168',
'vasp_com':'mpirun vasp_std',
'gaussian_command':'g16',
'homepath':'/home/d.aksenov/',
'schedule':'SLURM',
'corenum':16,
'memory':24, #GB, now used for Gaussian
'partition':'AMG-medium',
'modules':'module load Q-Ch/Gaussian/16.RevA03; \n ulimit -s unlimited \n'
}
create required sets in project_sets.py
user_vasp_sets = [
('0', 'gaus_sp', {}, ''), #default set in siman.set_functions.init_default_sets
('1', '0', {'job_type':'Opt'}, ''), # '6-31G(d)'
('1s', '1', {'SCRF':'SCRF=(Solvent=Acetone)'}, ''), #
('1a', '1s', {'basis_set':'6-31G'}, ''),
]
from siman.inout import read_structure
st = read_structure('xyz/OASR2_c4.xyz' , object_type = 'molecule')
add('OASR2_c4', '1a', 1, input_st = st, it_folder = 'gauss', up = 'up1', show = 'fo')
res('OASR2_c4', '1a', 1)