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
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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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
Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
Evangelista, Francesco A, Li, Chenyang, Verma, Prakash, Hannon, Kevin P, Schriber, Jeffrey B, Zhang, Tianyuan, Cai, Chenxi, Wang, Shuhe, He, Nan, Stair, Nicholas H, Huang, Meng, Huang, Renke, Misiewicz, Jonathon P, Li, Shuhang, Marin, Kevin, Zhao, Zijun, Burns, Lori A
Year of Publication 16.05.2024
Year of Publication 16.05.2024
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Journal Article
Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
Evangelista, Francesco A, Li, Chenyang, Verma, Prakash, Hannon, Kevin P, Schriber, Jeffrey B, Zhang, Tianyuan, Cai, Chenxi, Wang, Shuhe, He, Nan, Stair, Nicholas H, Huang, Meng, Huang, Renke, Misiewicz, Jonathon P, Li, Shuhang, Marin, Kevin, Zhao, Zijun, Burns, Lori A
Published in arXiv.org (16.05.2024)
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Published in arXiv.org (16.05.2024)
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