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

More information is available on the psicode web site:

How to use

We always recommend using the latest version of the psi4 program, unless this is not possible. Use

$ module avail psi4

command to see the version available. At the time of this writing the latest version is psi4/1.3.2.

Please refer to our software applications guide for more information.

Historically, most of the psi4 functions are parallelised using OPENMP, thus restricted to a single node. However, recently there was some work on MPI parallelisation, so perhaps it will be available in the future.

This is an example of psi4 running using OPENMP:

#PBS -P a99
#PBS -l mem=30gb
#PBS -l ncpus=16
#PBS -l jobfs=10gb
#PBS -l walltime=10:00:00
#PBS -l wd
# Load module, always specify version number.
module load psi4/1.3.2
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
psi4 -n $PBS_NCPUS input.dat output


This software is distributed under the GNU General Public Licence version 2.0 (GPLv2).

The following citation should be used in any publication utilizing the PSI4 program package:

“Psi4: An open-source ab initio electronic structure program,” J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556 (2012). (doi: 10.1002/wcms.93).

Depending on the particular modules used, the user may also wish to cite some of references listed at the PSI4 website for theoretical, algorithmic, or implementation contributions specific to PSI4 (in addition to appropriate references for the underlying theory, which are not necessarily included).

Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali
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