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  1. Article ; Online: On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions.

    Paran, Garrette Pauley / Utku, Cansu / Jagau, Thomas-Christian

    Physical chemistry chemical physics : PCCP

    2024  Volume 26, Issue 3, Page(s) 1809–1818

    Abstract: We investigate the capability of several variants of the second-order approximate coupled-cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound, and correlation-bound molecular anions. The binding energy of anions formed by ... ...

    Abstract We investigate the capability of several variants of the second-order approximate coupled-cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound, and correlation-bound molecular anions. The binding energy of anions formed by electron attachment to closed-shell molecules is computed using the electron attachment variant of CC2 (EA-CC2), whereas anions with a closed-shell ground state are treated with the standard CC2 method that preserves the number of particles. We find that EA-CC2 captures the binding energies of dipole-bound radical anions quite well, whereas results for other types of non-valence anions are less reliable. We also test the performance of semi-empirical spin-scaling factors for all types of non-valence anions and observe that the spin-scaled CC2 variants generally do not provide more accurate binding energies for dipole-bound anions, while the binding energies of quadrupole-bound and correlation-bound anions are improved. As exemplary applications of EA-CC2, we investigate the dipole-bound anions of the steroids cortisol, progesterone, and testosterone. In addition, we characterize electron attachment to
    Language English
    Publishing date 2024-01-17
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp05923e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method.

    Paran, Garrette Pauley / Utku, Cansu / Jagau, Thomas-Christian

    Physical chemistry chemical physics : PCCP

    2022  Volume 24, Issue 44, Page(s) 27146–27156

    Abstract: We report an implementation of a spin-flip variant of the second-order approximate coupled-cluster singles and doubles (CC2) method. The resolution-of-the-identity approximation or, alternatively, Cholesky decomposition are applied to the electron ... ...

    Abstract We report an implementation of a spin-flip variant of the second-order approximate coupled-cluster singles and doubles (CC2) method. The resolution-of-the-identity approximation or, alternatively, Cholesky decomposition are applied to the electron repulsion integrals. We illustrate the performance of the new method by constructing potential energy curves of H
    Language English
    Publishing date 2022-11-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d2cp04574e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

    Epifanovsky, Evgeny / Gilbert, Andrew T B / 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 G A / 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 W D / Harbach, Phillip H P / 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 / Li, Run R / Li, Yi-Pei / Liang, Jiashu / Liebenthal, Marcus / Lin, Hung-Hsuan / Lin, You-Sheng / Liu, Fenglai / Liu, Kuan-Yu / Loipersberger, Matthias / Luenser, Arne / Manjanath, Aaditya / Manohar, Prashant / Mansoor, Erum / Manzer, Sam F / Mao, Shan-Ping / Marenich, Aleksandr V / Markovich, Thomas / Mason, Stephen / Maurer, Simon A / McLaughlin, Peter F / Menger, Maximilian F S J / Mewes, Jan-Michael / Mewes, Stefanie A / Morgante, Pierpaolo / Mullinax, J Wayne / Oosterbaan, Katherine J / Paran, Garrette / Paul, Alexander C / Paul, Suranjan K / Pavošević, Fabijan / Pei, Zheng / Prager, Stefan / Proynov, Emil I / Rák, Ádám / Ramos-Cordoba, Eloy / Rana, Bhaskar / Rask, Alan E / Rettig, Adam / Richard, Ryan M / Rob, Fazle / Rossomme, Elliot / Scheele, Tarek / Scheurer, Maximilian / Schneider, Matthias / Sergueev, Nickolai / Sharada, Shaama M / Skomorowski, Wojciech / Small, David W / Stein, Christopher J / Su, Yu-Chuan / Sundstrom, Eric J / Tao, Zhen / Thirman, Jonathan / Tornai, Gábor J / Tsuchimochi, Takashi / Tubman, Norm M / Veccham, Srimukh Prasad / Vydrov, Oleg / Wenzel, Jan / Witte, Jon / Yamada, Atsushi / Yao, Kun / Yeganeh, Sina / Yost, Shane R / Zech, Alexander / Zhang, Igor Ying / Zhang, Xing / Zhang, Yu / Zuev, Dmitry / Aspuru-Guzik, Alán / Bell, Alexis T / Besley, Nicholas A / Bravaya, Ksenia B / Brooks, Bernard R / Casanova, David / Chai, Jeng-Da / Coriani, Sonia / Cramer, Christopher J / Cserey, György / DePrince, A Eugene / DiStasio, Robert A / Dreuw, Andreas / Dunietz, Barry D / Furlani, Thomas R / Goddard, William A / Hammes-Schiffer, Sharon / Head-Gordon, Teresa / Hehre, Warren J / Hsu, Chao-Ping / Jagau, Thomas-C / Jung, Yousung / Klamt, Andreas / Kong, Jing / Lambrecht, Daniel S / Liang, WanZhen / Mayhall, Nicholas J / McCurdy, C William / Neaton, Jeffrey B / Ochsenfeld, Christian / Parkhill, John A / Peverati, Roberto / Rassolov, Vitaly A / Shao, Yihan / Slipchenko, Lyudmila V / Stauch, Tim / Steele, Ryan P / Subotnik, Joseph E / Thom, Alex J W / Tkatchenko, Alexandre / Truhlar, Donald G / Van Voorhis, Troy / Wesolowski, Tomasz A / Whaley, K Birgitta / Woodcock, H Lee / Zimmerman, Paul M / Faraji, Shirin / Gill, Peter M W / Head-Gordon, Martin / Herbert, John M / Krylov, Anna I

    The Journal of chemical physics

    2021  Volume 155, Issue 8, Page(s) 84801

    Abstract: 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 ... ...

    Abstract 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 correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.
    Language English
    Publishing date 2021-10-07
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0055522
    Database MEDical Literature Analysis and Retrieval System OnLINE

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