generate_input_file¶
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chemopt.interface.molpro.generate_input_file(molecule, hamiltonian, basis, charge=0, calculation_type='Single Point', forces=False, title='', multiplicity='', 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 [‘RHF’, ‘MP2’, ‘B3LYP’, ‘CCSD’, ‘CCSD(T)’].
- basis (str) – The basis set to use for calculating the electronic energy. The allowed values are [‘STO-3G’, ‘3-21G’, ‘6-31G’, ‘6-31G(d)’, ‘6-31G(d,p)’, ‘6-31+G(d)’, ‘6-311G(d)’, ‘cc-pVDZ’, ‘cc-pVTZ’, ‘AUG-cc-pVDZ’, ‘AUG-cc-pVTZ’].
- charge (int) – The overall charge of the molecule. The default is 0.
- calculation_type (str) – The default is ‘Single Point’. The allowed values are [‘Single Point’, ‘Equilibrium Geometry’, ‘Frequencies’]
- 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: Molpro input.
Return type: