generate_input_file¶
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chemopt.interface.molcas.generate_input_file(molecule, hamiltonian, basis, el_calc_input, charge=0, forces=False, title='', start_orb=None, sym_group=None, multiplicity=1)[source]¶ Generate a molcas input file.
Parameters: - molecule (chemcoord.Cartesian or chemcoord.Zmat or str) – If it is a string, it has to be a valid xyz-file.
- hamiltonian (str) – The hamiltonian to use for calculating the electronic energy. The allowed values are {‘B3LYP’, ‘RASSCF’, ‘SCF’, ‘CCSD’, ‘CCSD(T)’, ‘MP2’, ‘CASPT2’}.
- basis (str) – The basis set to use for calculating the electronic energy.
- charge (int) – The overall charge of the molecule. The default is 0.
- forces (bool) – Specify if energy gradients should be calculated. The default is False.
- title (str) – The title to be printed in input and output.
- multiplicity (int) – The spin multiplicity. The default is 1.
- wfn_symmetry (int) – The symmetry of the wavefunction specified with the molpro notation.
Returns: molcas input.
Return type: