Psi4 1.4: Open-source software for high-throughput quantum chemistry
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, 3rd, Henry F, Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, 3rd, A Eugene, Bozkaya, Uğur, King, Rollin A, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, Sherrill, C David
Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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Journal Article
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Parrish, Robert M, Burns, Lori A, Smith, Daniel G. A, Simmonett, Andrew C, DePrince, A. Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T. Daniel, Sherrill, C. David
Published in Journal of chemical theory and computation (11.07.2017)
Published in Journal of chemical theory and computation (11.07.2017)
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Journal Article
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Smith, Daniel G. A, Burns, Lori A, Sirianni, Dominic A, Nascimento, Daniel R, Kumar, Ashutosh, James, Andrew M, Schriber, Jeffrey B, Zhang, Tianyuan, Zhang, Boyi, Abbott, Adam S, Berquist, Eric J, Lechner, Marvin H, Cunha, Leonardo A, Heide, Alexander G, Waldrop, Jonathan M, Takeshita, Tyler Y, Alenaizan, Asem, Neuhauser, Daniel, King, Rollin A, Simmonett, Andrew C, Turney, Justin M, Schaefer, Henry F, Evangelista, Francesco A, Crawford, T. Daniel, Patkowski, Konrad, Sherrill, C. David
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Journal Article
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
Smith, Daniel G A, Lolinco, Annabelle T, Glick, Zachary L, Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A, Borca, Carlos H, Di Remigio, Roberto, Dotson, David L, Ehlert, Sebastian, Heide, Alexander G, Herbst, Michael F, Hermann, Jan, Hicks, Colton B, Horton, Joshua T, Hurtado, Adrian G, Kraus, Peter, Kruse, Holger, Lee, Sebastian J R, Misiewicz, Jonathon P, Naden, Levi N, Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B, Simmonett, Andrew C, Steinmetzer, Johannes, Wagner, Jeffrey R, Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D, Dreuw, Andreas, Kulik, Heather J, Liu, Fang, Martínez, Todd J, Matthews, Devin A, Schaefer, 3rd, Henry F, Šponer, Jiří, Turney, Justin M, Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A, Stanton, John F, Gordon, Mark S, Windus, Theresa L, Sherrill, C David, Burns, Lori A
Published in The Journal of chemical physics (28.11.2021)
Published in The Journal of chemical physics (28.11.2021)
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Competition Between π-π and CH/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes
Carson, Bradley E., Parker, Trent M., Hohenstein, Edward G., Brizius, Glen L., Komorner, Whitney, King, Rollin A., Collard, David M., Sherrill, C. David
Published in Chemistry : a European journal (21.12.2015)
Published in Chemistry : a European journal (21.12.2015)
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Journal Article
Kinetic energy functionals from the Kohn-Sham potential
KING, Rollin A, HANDY, Nicholas C
Published in Physical chemistry chemical physics : PCCP (01.01.2000)
Published in Physical chemistry chemical physics : PCCP (01.01.2000)
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Journal Article
PSI3: An open-source Ab Initio electronic structure package
Crawford, T. Daniel, Sherrill, C. David, Valeev, Edward F., Fermann, Justin T., King, Rollin A., Leininger, Matthew L., Brown, Shawn T., Janssen, Curtis L., Seidl, Edward T., Kenny, Joseph P., Allen, Wesley D.
Published in Journal of computational chemistry (15.07.2007)
Published in Journal of computational chemistry (15.07.2007)
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Journal Article
Coupled cluster methods including triple excitations for excited states of radicals
Smith, Christopher E, King, Rollin A, Crawford, T Daniel
Published in The Journal of chemical physics (01.02.2005)
Published in The Journal of chemical physics (01.02.2005)
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Journal Article
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project
Lüthi, Hans P., Heinen, Stefan, Schneider, Gisbert, Glöss, Andreas, Brändle, Martin P., King, Rollin A., Pyzer-Knapp, Edward, Alharbi, Fahhad H., Kais, Sabre
Published in Journal of computational science (01.07.2016)
Published in Journal of computational science (01.07.2016)
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Journal Article
Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH
DeYonker, Nathan J, Li, Se, Yamaguchi, Yukio, Schaefer, Henry F, Crawford, T Daniel, King, Rollin A, Peterson, Kirk A
Published in The Journal of chemical physics (15.06.2005)
Published in The Journal of chemical physics (15.06.2005)
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Journal Article
P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Smith, Daniel G. A., Burns, Lori A., Sirianni, Dominic A., Nascimento, Daniel R., Kumar, Ashutosh, James, Andrew M., Schriber, Jeffrey B., Zhang, Tianyuan, Zhang, Boyi, Abbott, Adam S., Berquist, Eric J., Lechner, Marvin H., Cunha, Leonardo A., Heide, Alexander G., Waldrop, Jonathan M., Takeshita, Tyler Y., Alenaizan, Asem, Neuhauser, Daniel, King, Rollin A., Simmonett, Andrew C., Turney, Justin M., Schaefer, Henry F., Evangelista, Francesco A., DePrince, A. Eugene, Crawford, T. Daniel, Patkowski, Konrad, Sherrill, C. David
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Journal Article
The Photohydration ofN-Alkylpyridinium Salts: Theory and Experiment
King, Rollin A., Lüthi, Hans P., Schaefer, III, Henry F., Glarner, Fabrice, Burger, Ulrich
Published in Chemistry : a European journal (17.04.2001)
Published in Chemistry : a European journal (17.04.2001)
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