Gaussian Rerun Utility (rerun-gaussian)

Intelligent Gaussian calculation restart and recovery tool for handling failed or incomplete quantum chemistry calculations.

Overview

The [rerun-gaussian](../commands/rerun_gaussian.rst:1) command provides automated recovery and restart capabilities for Gaussian quantum chemistry calculations. This tool analyzes failed calculations, diagnoses common issues, and automatically applies appropriate fixes to resume computations.

Command Syntax

surfacia rerun-gaussian [OPTIONS] INPUT_FILE

Basic Usage Examples

Simple Restart

# Restart a failed Gaussian calculation
surfacia rerun-gaussian molecule.gjf

# Restart with automatic error detection
surfacia rerun-gaussian molecule.gjf --auto-fix

# Restart from checkpoint file
surfacia rerun-gaussian molecule.gjf --from-checkpoint

Command-Line Options

Input Options

INPUT_FILE

Required. Gaussian input file to restart

--from-checkpoint, -c

Restart from existing checkpoint file

--auto-fix

Enable automatic error detection and fixing

Recovery Options

--max-cycles N

Set maximum SCF or optimization cycles

--memory MEMORY

Set memory allocation (e.g., 8GB)

--processors N

Set number of processors

Common Error Types

SCF Convergence Failures

  • Auto-fix: Increase cycles, change algorithm

Geometry Optimization Problems

  • Auto-fix: Looser convergence, different optimizer

Memory Issues

  • Auto-fix: Increase memory, reduce basis set

Integration with Workflow

# Used automatically in workflow when calculations fail
surfacia workflow --input molecule.xyz --output results/ --auto-restart

See Also