P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry

G. A. Smith, Daniel; A. Burns, Lori; C. Simmonett, Andrew; M. Parrish, Robert; Cole Schieber, Matthew; Galvelis, Raimondas; Kraus, Peter; Kruse, Holger; Di Remigio, Roberto; Alenaizan, Asem; M. James, Andrew; Lehtola, Susi; P. Misiewicz, Jonathon; Scheurer, Maximilian; A. Shaw, Robert; B. Schriber, Jeffrey; Xie, Yi; L. Glick, Zachary; A. Sirianni, Dominic; O'Brien, Joseph; M. Waldrop, Jonathan; Kumar, Ashutosh; G. Hohenstein, Edward; P. Pritchard, Benjamin; R. Brooks, Bernard; F. Schaefer, Henry; Yu. Sokolov, Alexander; Patkowski, Konrad; Eugene DePrince, A.; Bozkaya, Uğur; A. King, Rollin; A. Evangelista, Francesco; M. Turney, Justin; Daniel Crawford, T.; David Sherrill, C.

doi:10.1063/5.0006002

Public

P SI4 1.4: Open-source software for high-throughput quantum chemistry

Published in The Journal of Chemical Physics • May 13, 2020

Authors:

Daniel G. A. Smith

Lori A. Burns

Andrew C. Simmonett

Abstract

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the...

Subject

Python (programming language)

Computer science

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