PSI4

Description

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.

More information

- Homepage: https://www.psicode.org/

Available Versions of PSI4

Version	Module	Available on

Version	Module	Available on
1.9.1-foss-2022a-ecpint	chem/PSI4/1.9.1-foss-2022a-ecpint	Noctua 2
1.9.1-foss-2022a	chem/PSI4/1.9.1-foss-2022a	Noctua 2
1.9-foss-2022a	chem/PSI4/1.9-foss-2022a	Noctua 2
1.7-foss-2021b	chem/PSI4/1.7-foss-2021b	Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for PSI4

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

General Usage

For using PSI4 on Noctua 2 the following input file and Slurm jobscript can be used as templates for your calculation.

PSI4 input file

This PSI4 calculation performs geometry optimization for caffeine molecule at the B3LPY/6-311g(d) level of theory.

#! Optimize caffeine at B3LYP/6-311g(d) level

molecule caffeine {
  O    2.383524    1.065652    0.000000
  O    0.332955   -3.082123    0.000000
  N   -1.057329   -1.245565    0.000000
  N   -0.465323    2.223753    0.000000
  N    1.319793   -1.009521    0.000000
  N   -2.286017    0.870360    0.000000
  C    0.000000    0.927977    0.000000
  C   -1.140130    0.130872    0.000000
  C    1.344937    0.405397    0.000000
  C    0.190307   -1.864298    0.000000
  C   -1.831401    2.134481    0.000000
  C   -2.275717   -2.049078    0.000000
  C    0.349100    3.433269    0.000000
  C    2.606002   -1.713972    0.000000
  H   -2.459303    3.025784    0.000000
  H   -2.875732   -1.821570    0.894667
  H   -1.972156   -3.102774    0.000000
  H   -2.875732   -1.821570   -0.894667
  H   -0.326272    4.300612    0.000000
  H    0.989438    3.453412    0.892939
  H    0.989438    3.453412   -0.892939
  H    3.392927   -0.950608    0.000000
  H    2.684548   -2.353005   -0.891658
  H    2.684548   -2.353005    0.891658
}

set basis 6-311g(d)
optimize('b3lyp')

Slurm jobscript

This Slurm jobscript runs the above PSI4 calculation on all 128 CPU cores in one compute node of Noctua 2.

Note: psi4 is parallelized via multi-threading. Please use the -n command line option to specify the number of threads for psi4, because the environment variables OMP_NUM_THREADS and MKL_NUM_THREADS are disregarded by psi4.

#!/usr/bin/env bash
#SBATCH --job-name=caffeine
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=128
#SBATCH --time=01:00:00
#SBATCH --partition=normal

module reset
module load chem/PSI4/1.9.1-foss-2022a

psi4 -i caffeine.inp -o caffeine.out -n ${SLURM_CPUS_PER_TASK}

Further Information

PSI4 Manual: https://psicode.org/psi4manual/master/

PC2-Documentation