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

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

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
Article number184108
JournalJournal of Chemical Physics
Volume152
Issue number18
Number of pages21
ISSN0021-9606
DOIs
Publication statusPublished - 14 May 2020
MoE publication typeA1 Journal article-refereed

Fields of Science

  • ADAPTED PERTURBATION-THEORY
  • DENSITY-FUNCTIONAL THEORY
  • FRAGMENT POTENTIAL METHOD
  • COUPLED-CLUSTER METHODS
  • ANALYTIC ENERGY GRADIENTS
  • FROZEN NATURAL ORBITALS
  • SINGLE-REFERENCE
  • CONFIGURATION-INTERACTION
  • EXCITATION-ENERGIES
  • EXCITED-STATES
  • 116 Chemical sciences

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