GAMESS
General Atomic and Molecular Electronic Structure System (GAMESS) is an ab initio quantum chemistry program at the molecular level. GAMESS can calculate SCF wavefunctions for RHF, ROHF, UHF, GVB, and even MCSCF. Correlation corrections for these SCF wavefunctions include Configuration Interaction, second-order perturbation, Coupled Cluster methods, and Density Functional Theory approximations. The software can calculate excited states via CI, EOM, and TD-DFT (Time-Dependent Density Functional Theory). Nuclear gradient methods are available for automatic structure optimization, transition state search, or reaction path tracking. Through energy Hessian calculations, the software can predict vibrational frequencies, IR, or Raman intensities. Using continuum models such as discrete Effective Fragment Potentials or the Polarizable Continuum Model, the software can simulate solvent effects. It also supports various relativistic calculations, including finite-order two-component scalar relativistic corrections (considering various spin-orbit coupling schemes). Notably, the software's molecular orbital method divides calculations into many small fragments, allowing these complex treatment methods to be applied to very large systems. Additionally, nuclear wavefunctions can be calculated, including fine treatment of nuclear orbitals using VSCF or the NEO code.
GAMESS can calculate a wide range of molecular properties, from simple dipole moments to frequency-dependent hyperpolarizabilities. It includes extensive basis sets, effective core potentials, and model core potentials, covering nearly the entire periodic table.
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 # Standard output log (%j is the jobId)
#SBATCH --error=hello.%j.err # Error output log (%j is the 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
module load intel/2022 intelmpi/2022 # Load Intel environment
##############################################
# Run job #
##############################################
export OMP_NUM_THREADS=1
./runall 00 >& runall.log