Documentation¶
Optimiser¶
In non-redundant internal coordinates (Zmatrix)¶
optimise(zmolecule[, symbols, md_out, ...]) |
Optimize a molecule. |
is_converged(energies, grad_energy_X[, ...]) |
Returns if an optimization is converged. |
get_next_step(last_two_C, ...) |
Returns the next step and approximated hessian in the BFGS algorithm. |
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. |