Psi4

Overview

Psi4 is an ab initio computational chemistry package that can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.

Availability

Cluster	Module/Version
BOSE	psi4/1.9.1
BGSC	Not Available

Note: You can simply use module load psi4 to activate the most recently installed version of this software.

Arguments / Options

This is a list of arguments for the psi4 command that we wanted to highlight. Use psi4 --help or this online man page for a full list.

Option	Description
-h, --help	Display the command-line options and usage information.
-i , --input	Input file name. Default: input.dat
-o , --output	Output file name. Use stdout as to redirect to the screen. Default: when the input filename is “input.dat”, then the output filename defaults to “output.dat”. Otherwise, the output filename defaults to the the input filename with “.out” extension.
-s , --scratch	This overrides the value of PSI_SCRATCH and provides a path to the location of scratch files
-v, --verbose	Print the Psithon to Python translation of the input file

Psi4 can be invoked with no command line arguments, as it takes as input by default the file “input.dat” and directs output by default to “output.dat”. Each set of three commands below is completely equivalent, while the second set, perhaps, is the most common usage.

>>> psi4
>>> psi4 -i input.dat -o output.dat
>>> psi4 input.dat output.dat
>>> psi4 descriptive_filename.in
>>> psi4 -i descriptive_filename.in -o descriptive_filename.out
>>> psi4 descriptive_filename.in descriptive_filename.out

Sample Slurm Script

submit.sh

#!/bin/bash
# -- SLURM SETTINGS -- #
# [..] other settings here [..]

# The following settings are for the overall request to Slurm
#SBATCH --ntasks-per-node=32     # How many CPU cores do you want to request
#SBATCH --nodes=1                # How many nodes do you want to request

# -- SCRIPT COMMANDS -- #

# Load the needed modules
module load psi4    # Load Psi4

psi4 -i input.dat -o output.dat

Real Example

Has your research group used Psi4 in a project? Contact the HPC Team and we'd be glad to feature your work.

Citation

Please include the following citation in your papers to support continued development of Psi4.

D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, "Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry", J. Chem. Phys. 152(18) 184108 (2020).