Most Recent Additions*

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Psi4NumPy : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Daniel G.A. Smith, Lori A. Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, and Rollin A. King

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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, and Rollin A. King

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Quantum Chemistry Common Driver and Databases (qcdb) and Quantum Chemistry Engine (qce ngine): Automation and Interoperability among Computational Chemistry Programs
Daniel G.A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, and Rollin A. King

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Competition Between π-π And C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes
Bradley E. Carson, Trent M. Parker, Edward G. Hohenstein, Glen L. Brizius, Whitney Komorner, Rollin A. King, David M. Collard, and C. David Sherrill

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The Quantum Chemical Search for Novel Materials and the Issue of Data Processing: The InfoMol Project
Hans P. Lüthi, Stefan Heinen, Gisbert Schneider, Andreas Glöss, Martin P. Brändle, Rollin A. King, Edward Pyzer-Knapp, Fahhad H. Alharbi, and Sabre Kais

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Psi4: An Open-source Ab Initio Electronic Structure Program
Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish, Edward G. Hohenstein, Francesco A. Evangelista, Justin T. Fermann, Benjamin J. Mintz, Lori A. Burns, Jeremiah J. Wilke, Micah L. Abrams, and Rollin A. King

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Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package
Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, and Rollin A. King

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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish, Lori A. Burns, Daniel G.A. Smith, Andrew C. Simmonett, A. Eugene DePrince, Edward G. Hohenstein, Ugur Bozkaya, Alexander Yu Sokolov, Roberto Di Remigio, Ryan M. Richard, and Rollin A. King

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Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH
Nathan J. Deyonker, Se Li, Yukio Yamaguchi, Henry F. Schaefer, T. Daniel Crawford, Rollin A. King, and Kirk A. Peterson

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Coupled cluster methods including triple excitations for excited states of radicals
Christopher E. Smith, Rollin A. King, and T. Daniel Crawford

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The lowest A′2 excited state of the water-hydroxyl complex
T. Daniel Crawford, Micah L. Abrams, Rollin A. King, Joseph R. Lane, Daniel P. Schofield, and Henrik G. Kjaergaard

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Software news and update PSI3: An open-source Ab Initio electronic structure package
T. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny, and Wesley D. Allen

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Low-lying singlet excited states of isocyanogen
Ashley L. Ringer, C. David Sherrill, Rollin A. King, and T. Daniel Crawford

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A benchmark study of the vertical electronic spectra of the linear chain radicals C2 H and C4 H
Ryan C. Fortenberry, Rollin A. King, John F. Stanton, and T. Daniel Crawford

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A coupled cluster benchmark study of the electronic spectrum of the allyl radical
Taylor J. Mach, Rollin A. King, and T. Daniel Crawford

*Updated as of 08/10/22.