PK MoLm$! chemopt-latest/.buildinfo# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config:
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PK MoL`u?7$ 7$ chemopt-latest/index.html
ChemOpt 0.1.0 documentation
Welcome to ChemOpt’s documentation!
Installation
For the installation checkout the
git repository
and execute the following command:
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.
PK MoL chemopt-latest/.nojekyllPK MoLgy chemopt-latest/objects.inv# Sphinx inventory version 2
# Project: ChemOpt
# Version: 0.1.0
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