chemtools.calculators.molpro module

class Molpro(name='Molpro', **kwargs)[source]

Bases: chemtools.calculators.calculator.Calculator

Wrapper for the Molpro program.

accomplished(fname)[source]

Return True if the job completed without errors

parse(fname, objective, regularexp=None)[source]

Parse a value from the output file fname based on the objective.

If the value of the objective is regexp then the regularexp will be used to parse the file.

run(inpfile)[source]

Run a single molpro job interactively - without submitting to the queue.

run_multiple(inputs)[source]

Run a single molpro job interactively - without submitting to the queue.

write_input(fname=None, template=None, mol=None, basis=None, core=None)[source]

Write the molpro input to “fname” file based on the information from the keyword arguments.

Args:
mol : chemtools.molecule.Molecule
Molecule object instance
basis : dict or BasisSet
An instance of BasisSet class or a dictionary of BasisSet objects with element symbols as keys
core : list of ints
Molpro core specification
template : str
Template of the input file
fname : str
Name of the input file to be used