(707) 467-5000

2240 Old River Road

Translate

Gaussian 16 Linux «CONFIRMED 2027»

Gaussian 16 on Linux: Installation & User Guide

1. Overview

Gaussian 16 is a leading computational chemistry software package for electronic structure modeling. It can perform calculations ranging from molecular mechanics and semi-empirical methods to high-level ab initio (HF, MP2, CCSD) and density functional theory (DFT). The Linux version offers superior performance on workstations, HPC clusters, and cloud instances.

Gaussian requires specific ownership and permissions to run correctly, especially if multiple users will access it. chown -R root:g16 g16 chmod -R 750 g16 Use code with caution. gaussian 16 linux

Clean up

rm -rf $GAUSS_SCRDIR

  1. Obtain a license: Contact Gaussian Inc. or an authorized distributor to obtain a license file.
  2. Download the installation package: Gaussian Inc. will provide you with a tarball or zip file containing the installation package.
  3. Extract the package: Extract the package to a directory of your choice (e.g., /opt/gaussian16).
  4. Set environment variables: Set the GAUSS_SCR_DIR and GAUSS_EXE environment variables to point to the scratch directory and Gaussian 16 executable, respectively.
  5. Verify the installation: Run a sample calculation to verify that Gaussian 16 is installed correctly.
  • Gaussian 16 is commercial software that requires a paid license. Obtain a license from Gaussian, Inc.; the license file (g16.lck/gau-license) and installation kit are provided after purchase. Confirm license terms for number of cores/node and allowed installations (node-locked vs. site license). Action: contact Gaussian sales or your institution’s software office and request the Linux installer + license file.

Use Shared Memory: Match %NProcShared to the number of physical cores available. Gaussian 16 on Linux: Installation & User Guide 1

Methodological Depth: It supports a wide array of methods including Hartree-Fock, Density Functional Theory (DFT), and high-accuracy energy models like G1 through G4. Obtain a license: Contact Gaussian Inc

Cons:

Or use linda directly: