Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Autor: Epifanovsky, Evgeny, Gilbert, Andrew TB, Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F, Coons, Marc P, Dempwolff, Adrian L, Gan, Zhengting, Hait, Diptarka, Horn, Paul R, Jacobson, Leif D, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W, Lao, Ka Un, Levine, Daniel S, Liu, Jie, McKenzie, Simon C, Morrison, Adrian F, Nanda, Kaushik D, Plasser, Felix, Rehn, Dirk R, Vidal, Marta L, You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J, Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H, Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A, Berquist, Eric J, Burton, Hugh GA, Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D, Closser, Kristina D, Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E, Gulania, Sahil, Gunina, Anastasia O, Hanson-Heine, Magnus WD, Harbach, Phillip HP, Hauser, Andreas, Herbst, Michael F, Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C, Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C, Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M, Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V, Lefrancois, Daniel, Lehtola, Susi

Publikováno v: The Journal of chemical physics, vol 155, iss 8

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of corr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::48ddd67a3cba7ebdb2f120e03f9757c6
https://escholarship.org/uc/item/8104w62b

Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach

Autor: Hugh G. A. Burton, Alex J. W. Thom

Publikováno v: Journal of chemical theory and computation. 16(9)

Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. However, reaching quantitative accuracy using nonorthogonal multireferenc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f561244746aec49c0ad1c4495f363f07
https://pubmed.ncbi.nlm.nih.gov/32786910