Most Recent Additions*
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
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
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
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
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
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
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
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
Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
T. Daniel Crawford and Rollin A. King
A computational study of the structure and synthesis of formazans
Rollin A. King and Benjamin Murrin
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
Coupled cluster methods including triple excitations for excited states of radicals
Christopher E. Smith, Rollin A. King, and T. Daniel Crawford
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
Photo-rearrangement of N-substituted pyridinium and meta-alkoxypyridinium ions
Kerri Grove, Rollin A. King, and Ulrich Burger
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
Low-lying singlet excited states of isocyanogen
Ashley L. Ringer, C. David Sherrill, Rollin A. King, and T. Daniel Crawford
On the accuracy of computed excited-state dipole moments
Rollin A. King
On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer
Rollin A. King
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
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.