arkane.ess.MolproLog

class arkane.ess.MolproLog(path, check_for_errors=True, scratch_directory=None)

Represents a Molpro log file. The attribute path refers to the location on disk of the Molpro log file of interest. Methods are provided to extract a variety of information into Arkane classes and/or NumPy arrays. MolproLog is an adapter for the abstract class ESSAdapter.

check_for_errors()

Checks for common errors in a Molpro log file. If any are found, this method will raise an error and crash.

get_D1_diagnostic()

Returns the D1 diagnostic from output log. If multiple occurrences exist, returns the last occurrence

get_T1_diagnostic()

Returns the T1 diagnostic from output log. If multiple occurrences exist, returns the last occurrence

get_number_of_atoms()

Return the number of atoms in the molecular configuration used in the MolPro log file.

get_software()

Return the name of the software. Should correspond to the class name without ‘Log’.

get_symmetry_properties()

This method uses the symmetry package from RMG’s QM module and returns a tuple where the first element is the number of optical isomers, the second element is the symmetry number, and the third element is the point group identified.

load_conformer(symmetry=None, spin_multiplicity=0, optical_isomers=None, label='')

Load the molecular degree of freedom data from a log file created as the result of a MolPro “Freq” quantum chemistry calculation with the thermo printed.

load_energy(zpe_scale_factor=1.0)

Return either the f12 or MRCI energy in J/mol from a Molpro Logfile. If the MRCI job outputted the MRCI+Davidson energy, the latter is returned. For CCSD(T)-f12, the function determines which energy (f12a or f12b) to use based on the basis set, which it will parse out of the Molpro file. For the vdz and vtz basis sets f12a is a better approximation, but for higher basis sets f12b is a better approximation.

load_force_constant_matrix()

Print the force constant matrix by including the print, hessian command in the input file

load_geometry()

Return the optimum geometry of the molecular configuration from the Molpro .out file. If multiple such geometries are identified, only the last is returned.

load_negative_frequency()

Return the negative frequency from a transition state frequency calculation in cm^-1.

load_scan_energies()

Rotor scans are not implemented in Molpro

load_scan_frozen_atoms()

Not implemented for Molpro

load_scan_pivot_atoms()

Not implemented for Molpro

load_zero_point_energy()

Load the unscaled zero-point energy in J/mol from a MolPro log file.