soft:siman:gaussian:working_with_gaussian
from siman.inout import read_structure # read xyz into new st st = read_structure('/ssd2/scientific_projects/solvent/known/EC.1j_chk_nbo/1.xyz' , object_type = 'molecule') st.jmol() # show with jmol ECg = db['EC.if.1j.1'] #gas #start new calculation using new set, e.g. anion in this case add('EC', '1jA', 1, input_st = db['EC.if.1j.1'].end, it_folder = 'known', up = 'up1', show = 'fo') ECAg = db['EC', '1jA', 1] ECAg.res() # read results print(dir(ECg.go) ) # see all available properties and methods print(ECg.go.energies ) # see energies during relaxations If you need specific properties add parsing in this function: siman.calculators.gaussian.read_output_file() #gibbs free energy OFSR4f = db['OFSR4_c5.0f.1'] OFSR4f.res() print(OFSR4f.e_gibbs) How to create sets: ('0', 'gaus_sp', {}, ''), ('1', '0', {'job_type':'Opt'}, ''), # '6-31G(d)' ('0pf', '0', {'job_type':'pop(full)'}, ''), ('1s', '1', {'SCRF':'SCRF=(Solvent=Acetone)'}, ''), # ('1ccsd', '1', {'functional':'ccsd'}, ''), ('1j', '1', {'basis_set':'6-311++G(d,p)'}, 'over'), # ('0f', '0', {'job_type':'Freq'}, ''), ('1A', '1', {'charge':-1, 'multiplicity':2}, ''), ('1j_chk', '1j', {'chk':'pc-aug.chk'}, 'over'), ('1j_chk_sol', '1j_chk', {'optional':{'Eps':5.3954, 'EpsInf':2.432664}}, 'over'), ('1j_chk_nbo', '1j_chk', {'optional':{'$NBO DMNAO $END':''}}, 'over'), header.varset['1j'].printme()
Read gaussian files
from siman.core.gaussian import CalculationGaussian cl = CalculationGaussian() cl.set_output_filenames('path') out = cl.read_results()
soft/siman/gaussian/working_with_gaussian.txt · Last modified: 2025/08/19 16:00 by d.aksenov