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.

Molcas Interface

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

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.