Gaussian
Gaussian is a powerful comprehensive quantum chemistry software package. Its executables run on various large-scale computers, supercomputers, workstations, and personal computers, with different versions available for each. Gaussian features include: transition state energy and structure, bond and reaction energies, molecular orbitals, atomic charges and potentials, vibrational frequencies, infrared and Raman spectra, NMR properties, polarizabilities and hyperpolarizabilities, thermodynamic properties, and reaction paths. Calculations can be performed on ground or excited states. It can predict the energy, structure, and molecular orbitals of periodic systems. Thus, Gaussian serves as a powerful tool for studying topics in many chemical fields, such as substituent effects, reaction mechanisms, potential energy surfaces, and excitation energies. It is often used in conjunction with GaussView.
1. Script Template
#!/bin/bash
#SBATCH --nodes=1 # Number of nodes
#SBATCH --ntasks-per-node=56 # Number of cores per node
#SBATCH --ntasks=56 # Total number of cores
#SBATCH --partition=g1_share # Queue partition; must specify the correct partition
#SBATCH --job-name=hello # Job name
#SBATCH --output=hello.%j.out # Normal log output (%j parameter value is jobId)
#SBATCH --error=hello.%j.err # Error log output (%j parameter value is jobId)
##############################################
# Software Envrironment #
##############################################
unset I_MPI_PMI_LIBRARY # Unset default MPI library, use Intel's built-in
export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=0 # Parameter modification required for Intel multi-node jobs
##############################################
# Run job #
##############################################
g16 < GAO-BAB-T11.GJF