Gaussian

Gaussian16

Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available. You can use it to investigate the real-world chemical problems that interest you, in all of their complexity, even on modest computer hardware.

What Sets Gaussian 16 Apart from Other Software?

• Gaussian 16 produces accurate, reliable and complete models without cutting corners.
• A wide variety of methods makes Gaussian 16 applicable to a broad range of chemical conditions, problem sizes and compounds.
• Gaussian 16 provides state-of-the-art performance in single CPU, multiprocessor and multicore, cluster/network and GPU computing environments.
• Setting up calculations is simple and straightforward, and even complex techniques are fully automated. The flexible, easy-to-use options give you complete control over calculation details when needed.
• Calculation results are presented in natural and intuitive graphical form by GaussView 6.

Fundamental Capabilities

Starting from the fundamental laws of quantum mechanics, Gaussian 16 predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian 16’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally, whether due to their nature (e.g., toxicity, combustibility, radioactivity) or their inherent fleeting nature (e.g., short-lived intermediates and transition structures).

With Gaussian 16, you can thoroughly investigate the chemical problems that interest you. For example, not only can you minimize molecular structures rapidly and reliably, you can also predict the structures of transition states, and verify that the predicted stationary points are in fact minima or transition structure (as appropriate). You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Once you have a complete picture of the potential energy surface, reaction energies and barriers can be accurately predicted. You can also predict a wide variety of chemical properties.

Gaussian 16 offers a wide range of methods for modeling compounds and chemical processes, including:

Gaussian Users Reference

https://gaussian.com/man/

Binary Location:

/data/apps/Gaussian/g09

Version: Gaussian16

Environment Variables to submit jobs on Magus

The required environment variables are already set at the global level and hence nothing specific is required.

Sample Script file to Submit Gaussian jobs on Magus.

1. !/bin/bash

1. SBATCH --partition=long # include the appropriate partition, node, ntasks, ntasks-pernode for the respective SLURM key
   #SBATCH --ntasks=32
   #SBATCH --cpus-per-task=1
   #SBATCH --job-name=Gaussian
   #SBATCH --output Gaussian.%J.out
   #SBATCH --error Gaussian.%J.err

ulimit -s unlimited
export g16root=/data/apps
export GAUSS_SCRDIR=/scratch/$USER
. $g16root/g16/bsd/g16.profile

1. Name of your input file ie H_SPE1.gjf
   JobFile=force

1. This creates a list of nodes that you job received to run on
   LindaList=./nodes_linda.$SLURM_JOBID
   touch $LindaList

1. This creates a job file
   JobName=./${JobFile}${SLURM_JOBID}.com
   touch $JobName

1. Create a list of hostnames and save it to the LindaList machine file
   srun hostname -s | sort -u > $LindaList

1. Tell linda to use ssh
   export GAUSS_LFLAGS=' -opt "Tsnet.Node.lindarsharg: ssh"'

1. Read the contents of the machine file and put it in the job file
   workers="%LindaWorkers="$(cat $LindaList | tr "\n" "," | sed "s/,$//")

1. Write that out to the job file
   cat <(echo "${workers}") ./$JobFile.com > $JobName

g16 < ${JobFile}${SLURM_JOBID}.com > ${JobFile}.log

echo "Job Complete"