exatomic.molcas.inputs module
Input Generator and Parser
- exatomic.molcas.inputs.write_molcas_input(universe, fp=None, seward=True, caspt2=False, rassi=False, task='scf', title='', charge=0, seward_options=None, basis='ANO-RCC-VDZP', mult=1, iterations=100, ras1=0, inactive=0, alter='', ras2=0, ras3=0, nactel=0, ras1_out_of=0, ras3_into=0, ciroots=1, levshift=0, symmetry=1, restart='', restart_key='', orbappear='compact', outorbital='canonical')[source]
Molcas is not a black box. Do not use this function. basis can be string, list of tuples or dictionary of symbol, basis pairs seward_options is an iterable of string options to go in seward if restart is specified and restart_key is not, restart is ignored