PSI4 1.4: Open-source software for high-throughput quantum chemistry

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...

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Veröffentlicht in:	The Journal of chemical physics 2020-05, Vol.152 (18), p.184108
Hauptverfasser:	Smith, Daniel G. A., Burns, Lori A., Simmonett, Andrew C., Parrish, Robert M., Schieber, Matthew C., Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M., Lehtola, Susi, Misiewicz, Jonathon P., Scheurer, Maximilian, Shaw, Robert A., Schriber, Jeffrey B., Xie, Yi, Glick, Zachary L., Sirianni, Dominic A., O’Brien, Joseph Senan, Waldrop, Jonathan M., Kumar, Ashutosh, Hohenstein, Edward G., Pritchard, Benjamin P., Brooks, Bernard R., Schaefer, Henry F., Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer programming Computer software Configuration interaction Coupled-cluster methods Density functional theory Electronic Structure Software INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY MATHEMATICS AND COMPUTING Perturbation theory Programming languages Quantum chemistry Theoretical computer science
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