Documentation¶
Optimiser¶
Interfaces for electronic structure calculation¶
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. |