From ecd1a647216b8ff8c4311d256bb27706dd7b6ba1 Mon Sep 17 00:00:00 2001
From: LauraCaputo <134418498+LauraCaputo@users.noreply.github.com>
Date: Mon, 29 Apr 2024 11:54:41 +0200
Subject: [PATCH] Update README.md

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-# Gaussian_output_to_xyz
-Python3 converted from Gaussian *.log file to *.xyz format file
+# 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](https://www.python.org/downloads/).
+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:
+   ```bash
+   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.
+
+## Contact
+
+If you have any questions or feedback regarding this script, please feel free to open an issue in this repository.