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Gaussian to XYZ Converter

This repository contains a Python script (gaussian2xyz.py) that is designed to read Gaussian output files (.log files) and extract the geometrically optimized structure, writing it to a standard XYZ format file.

Features

  • Read Gaussian Output: Automatically finds and reads the Gaussian output file in the current directory.
  • Extract Optimized Geometry: Parses the 'Standard orientation' section from the Gaussian output.
  • Write to XYZ Format: Outputs the atomic coordinates in the widely-supported XYZ format.

Usage

To use this script, simply place it in the same directory as your Gaussian .log files and run it using Python. The script will automatically detect the .log file, extract the optimized geometry, and write it to an output.xyz file.

Step-by-Step Instructions

  1. Ensure that you have Python3 installed on your system. You can download Python from here.
  2. Place the gaussian2xyz.py script in the directory containing your Gaussian .log files.
  3. Open a terminal or command prompt.
  4. Navigate to the directory containing the script and log files.
  5. Run the script: 
    python gaussian2xyz.py
  6. Check the directory for the 'output.xyz' file, which will contain the converted coordinates.

Requirements

  • Python 3.x

License

This project is open source and available under the MIT License.