generate_input_file

chemopt.interface.molpro.generate_input_file(molecule, hamiltonian, basis, charge=0, forces=False, title='', multiplicity=1, wfn_symmetry=1, mem_per_proc=None)[source]

Generate a molpro 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.
  • mem_per_proc (str) – Memory per process. This is a string with a number and a unit like ‘800 MB’. SI and binary prefixes are supported. Uses the datasize library for parsing.
Returns:

Molpro input.

Return type:

str