Welcome to ChemOpt’s documentation!

Installation

For the installation checkout the git repository and execute the following command:

pip install .

Documentation

Optimiser

In non-redundant internal coordinates (Zmatrix)

optimise(zmolecule, hamiltonian, basis[, ...])

Optimize a molecule.

Interfaces for electronic structure calculation

Generic Interface

calculate(molecule, hamiltonian, basis[, ...])

Calculate the energy of a molecule.

Molpro Interface

calculate(molecule, hamiltonian, basis[, ...])	Calculate the energy of a molecule using Molpro.
generate_input_file(molecule, hamiltonian, basis)	Generate a molpro input file.
parse_output(output_path)	Parse a molpro output file.