Struct OrcaInterface 

pub struct OrcaInterface {
    pub command: String,
}

ORCA quantum chemistry program interface.

Provides support for ORCA calculations including:

• DFT, TD-DFT, and CASSCF methods
• Energy and gradient parsing from .engrad files
• Checkpoint files (.gbw) for wavefunction continuity

Examples

use omecp::qm_interface::OrcaInterface;

// Create interface with ORCA
let orca = OrcaInterface::new("orca".to_string());

Fields

command: String

ORCA executable command (e.g., “orca”, “/path/to/orca”)

Implementations

impl OrcaInterface

pub fn new(command: String) -> Self

Creates a new ORCA interface.

Arguments

• command - ORCA executable command (e.g., “orca”, “/path/to/orca”)

Examples

use omecp::qm_interface::OrcaInterface;

let orca = OrcaInterface::new("orca".to_string());

Trait Implementations

impl QMInterface for OrcaInterface

fn write_input( &self, geom: &Geometry, header: &str, tail: &str, path: &Path, ) -> Result<(), QMError>

Writes a calculation input file for the quantum chemistry program.

fn run_calculation(&self, input_path: &Path) -> Result<(), QMError>

Executes the quantum chemistry calculation.

fn read_output( &self, output_path: &Path, _original_geometry: &Geometry, _state: usize, ) -> Result<State, QMError>

Parses the calculation output file to extract results.