Struct GaussianInterface 

pub struct GaussianInterface {
    pub command: String,
    pub mp2: bool,
}

Gaussian quantum chemistry program interface.

Provides support for Gaussian calculations including:

• DFT, TD-DFT, MP2, and post-HF methods
• Excited state calculations via TD-DFT
• Checkpoint files for wavefunction continuity
• Both energy-only and gradient calculations

Examples

use omecp::qm_interface::GaussianInterface;
use std::path::Path;

// Create interface with Gaussian 16
let gaussian = GaussianInterface::new("g16".to_string(), false);

// Create interface with MP2 enabled
let gaussian_mp2 = GaussianInterface::new("g16".to_string(), true);

Fields

command: String

Gaussian command to execute (e.g., “g16”, “g09”, “gview”)

mp2: bool

Enable MP2 energy extraction from checkpoint archive

Implementations

impl GaussianInterface

pub fn new(command: String, mp2: bool) -> Self

Creates a new Gaussian interface.

Arguments

• command - Gaussian executable command (e.g., “g16”, “/path/to/g16”)
• mp2 - If true, extracts MP2 energy from checkpoint archive instead of SCF

Examples

use omecp::qm_interface::GaussianInterface;

// Standard DFT calculation
let g16 = GaussianInterface::new("g16".to_string(), false);

// MP2 calculation
let g16_mp2 = GaussianInterface::new("g16".to_string(), true);

Trait Implementations

impl QMInterface for GaussianInterface

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.