How to Set the TMP Folder in Gaussian: A Quick Guide

Setting the TMP folder in Gaussian is a crucial step for optimizing your computational chemistry workflows. Whether you're running calculations on a local machine or a high-performance cluster, configuring the TMP directory correctly ensures efficient file management and smoother simulations. This guide walks you through the process, catering to both informational and commercial audiences seeking to enhance their Gaussian experience.

Understanding the TMP Folder in Gaussian

The TMP folder in Gaussian serves as a temporary storage location for scratch files generated during computations. Properly setting this directory can prevent disk space issues and improve performance. Below, we’ll explore why this folder matters and how to configure it effectively.

Steps to Set the TMP Folder in Gaussian

Step 1: Identify Available Storage

Before setting the TMP folder, identify a directory with sufficient space. This could be a local drive, network storage, or a dedicated scratch partition. Ensure the path is accessible and has enough capacity for your calculations.

📌 Note: Choose a location with fast read/write speeds for optimal performance.

Step 2: Modify the Gaussian Input File

Open your Gaussian input file and add the %OldChk= and %Chk= directives to specify the TMP folder. For example:

• %OldChk=old_file.chk
• %Chk=/path/to/tmp/folder/new_file.chk

This ensures Gaussian writes scratch files to the designated TMP directory.

Step 3: Set Environment Variables

For cluster environments, set the GAUSS_SCRDIR environment variable to point to the TMP folder. Use the following command in your shell script:

export GAUSS_SCRDIR=/path/to/tmp/folder

📌 Note: Always verify the path is correctly set before running calculations.

Best Practices for TMP Folder Management

To maximize efficiency, follow these tips:

• Regularly clean up old scratch files to free up space.
• Use a dedicated partition for the TMP folder to avoid conflicts with other processes.
• Monitor disk usage during large simulations to prevent storage issues.

Summary Checklist

• Identify a suitable directory with ample storage.
• Update the Gaussian input file with TMP folder directives.
• Set the GAUSS_SCRDIR environment variable if needed.
• Regularly manage and clean the TMP folder.

By following these steps, you can effectively set the TMP folder in Gaussian, ensuring smoother and more efficient computational chemistry workflows. Whether you're a researcher or a professional, optimizing this setting will enhance your overall experience with Gaussian.Gaussian TMP folder setup,Gaussian scratch directory,computational chemistry optimization