eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods

Autor: Folkestad, Sarai D., Kjønstad, Eirik F., Myhre, Rolf H., Andersen, Josefine H., Balbi, Alice, Coriani, Sonia, Giovannini, Tommaso, Goletto, Linda, Haugland, Tor S., Hutcheson, Anders, Høyvik, Ida-Marie, Moitra, Torsha, Paul, Alexander C., Scavino, Marco, Skeidsvoll, Andreas S., Tveten, Åsmund H., Koch, Henrik

The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion oscillator s

Externí odkaz: http://arxiv.org/abs/2002.05631

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism.

Autor: Andersen, Josefine H., Hättig, Christof, Coriani, Sonia, Štěpánek, Petr

Publikováno v: Physical Chemistry Chemical Physics (PCCP); 3/28/2024, Vol. 26 Issue 12, p9179-9196, 18p

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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

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

Autor: Epifanovsky E; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Gilbert ATB; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Feng X; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Lee J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Mao Y; Department of Chemistry, University of California, Berkeley, California 94720, USA., Mardirossian N; Department of Chemistry, University of California, Berkeley, California 94720, USA., Pokhilko P; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., White AF; Department of Chemistry, University of California, Berkeley, California 94720, USA., Coons MP; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Dempwolff AL; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Gan Z; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Hait D; Department of Chemistry, University of California, Berkeley, California 94720, USA., Horn PR; Department of Chemistry, University of California, Berkeley, California 94720, USA., Jacobson LD; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Kaliman I; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Kussmann J; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Lange AW; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Lao KU; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Levine DS; Department of Chemistry, University of California, Berkeley, California 94720, USA., Liu J; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., McKenzie SC; Research School of Chemistry, Australian National University, Canberra, Australia., Morrison AF; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Nanda KD; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Plasser F; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Rehn DR; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Vidal ML; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark., You ZQ; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Zhu Y; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Alam B; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Albrecht BJ; Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA., Aldossary A; Department of Chemistry, University of California, Berkeley, California 94720, USA., Alguire E; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Andersen JH; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark., Athavale V; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Barton D; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg, Luxembourg., Begam K; Department of Physics, Kent State University, Kent, Ohio 44242, USA., Behn A; Department of Chemistry, University of California, Berkeley, California 94720, USA., Bellonzi N; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Bernard YA; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Berquist EJ; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Burton HGA; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Carreras A; Donostia International Physics Center, 20080 Donostia, Euskadi, Spain., Carter-Fenk K; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Chakraborty R; Department of Chemistry, University of California, Berkeley, California 94720, USA., Chien AD; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Closser KD; Department of Chemistry, University of California, Berkeley, California 94720, USA., Cofer-Shabica V; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Dasgupta S; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., de Wergifosse M; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Deng J; Research School of Chemistry, Australian National University, Canberra, Australia., Diedenhofen M; COSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, Germany., Do H; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Ehlert S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany., Fang PT; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Fatehi S; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Feng Q; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Friedhoff T; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Gayvert J; Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA., Ge Q; Department of Chemistry, University of California, Berkeley, California 94720, USA., Gidofalvi G; Department of Chemistry and Biochemistry, Gonzaga University, Spokane, Washington 99258, USA., Goldey M; Department of Chemistry, University of California, Berkeley, California 94720, USA., Gomes J; Department of Chemistry, University of California, Berkeley, California 94720, USA., González-Espinoza CE; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland., Gulania S; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Gunina AO; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Hanson-Heine MWD; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Harbach PHP; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Hauser A; Institute of Experimental Physics, Graz University of Technology, Graz, Austria., Herbst MF; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Hernández Vera M; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Hodecker M; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Holden ZC; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Houck S; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Huang X; Department of Chemistry, Xiamen University, Xiamen 361005, China., Hui K; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Huynh BC; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Ivanov M; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Jász Á; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Ji H; Graduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea., Jiang H; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Kaduk B; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Kähler S; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Khistyaev K; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Kim J; Graduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea., Kis G; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Klunzinger P; Wavefunction, Inc., Irvine, California 92612, USA., Koczor-Benda Z; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Koh JH; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Kosenkov D; Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA., Koulias L; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., Kowalczyk T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Krauter CM; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Kue K; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Kunitsa A; Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA., Kus T; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Ladjánszki I; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Landau A; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Lawler KV; Department of Chemistry, University of California, Berkeley, California 94720, USA., Lefrancois D; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Lehtola S; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Li RR; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., Li YP; Department of Chemistry, University of California, Berkeley, California 94720, USA., Liang J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Liebenthal M; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., Lin HH; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Lin YS; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Liu F; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Liu KY; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Loipersberger M; Department of Chemistry, University of California, Berkeley, California 94720, USA., Luenser A; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Manjanath A; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Manohar P; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Mansoor E; Department of Chemistry, University of California, Berkeley, California 94720, USA., Manzer SF; Department of Chemistry, University of California, Berkeley, California 94720, USA., Mao SP; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Marenich AV; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA., Markovich T; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA., Mason S; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Maurer SA; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., McLaughlin PF; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Menger MFSJ; Zernike Institute for Advanced Materials, University of Groningen, 9774AG Groningen, The Netherlands., Mewes JM; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Mewes SA; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Morgante P; Department of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA., Mullinax JW; Department of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA., Oosterbaan KJ; Department of Chemistry, University of California, Berkeley, California 94720, USA., Paran G; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Paul AC; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Paul SK; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Pavošević F; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA., Pei Z; School of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019, USA., Prager S; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Proynov EI; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Rák Á; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Ramos-Cordoba E; Department of Chemistry, University of California, Berkeley, California 94720, USA., Rana B; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Rask AE; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Rettig A; Department of Chemistry, University of California, Berkeley, California 94720, USA., Richard RM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Rob F; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Rossomme E; Department of Chemistry, University of California, Berkeley, California 94720, USA., Scheele T; Institute for Physical and Theoretical Chemistry, University of Bremen, Bremen, Germany., Scheurer M; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Schneider M; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Sergueev N; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Sharada SM; Department of Chemistry, University of California, Berkeley, California 94720, USA., Skomorowski W; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Small DW; Department of Chemistry, University of California, Berkeley, California 94720, USA., Stein CJ; Department of Chemistry, University of California, Berkeley, California 94720, USA., Su YC; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Sundstrom EJ; Department of Chemistry, University of California, Berkeley, California 94720, USA., Tao Z; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA., Thirman J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Tornai GJ; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Tsuchimochi T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Tubman NM; Department of Chemistry, University of California, Berkeley, California 94720, USA., Veccham SP; Department of Chemistry, University of California, Berkeley, California 94720, USA., Vydrov O; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Wenzel J; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Witte J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Yamada A; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Yao K; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Yeganeh S; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Yost SR; Department of Chemistry, University of California, Berkeley, California 94720, USA., Zech A; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland., Zhang IY; Department of Chemistry, Fudan University, Shanghai 200433, China., Zhang X; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Zhang Y; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Zuev D; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Aspuru-Guzik A; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA., Bell AT; Department of Chemical Engineering, University of California, Berkeley, California 94720, USA., Besley NA; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Bravaya KB; Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA., Brooks BR; Laboratory of Computational Biophysics, National Institute of Health, Bethesda, Maryland 20892, USA., Casanova D; Donostia International Physics Center, 20080 Donostia, Euskadi, Spain., Chai JD; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Coriani S; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark., Cramer CJ; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA., Cserey G; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., DePrince AE 3rd; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA., Dreuw A; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Furlani TR; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Goddard WA 3rd; Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA., Hammes-Schiffer S; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA., Head-Gordon T; Department of Chemistry, University of California, Berkeley, California 94720, USA., Hehre WJ; Wavefunction, Inc., Irvine, California 92612, USA., Hsu CP; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Jagau TC; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Jung Y; Graduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea., Klamt A; COSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, Germany., Kong J; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Lambrecht DS; Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA., Liang W; Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China., Mayhall NJ; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., McCurdy CW; Department of Chemistry, University of California, Davis, California 95616, USA., Neaton JB; Department of Physics, University of California, Berkeley, California 94720, USA., Ochsenfeld C; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Parkhill JA; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Peverati R; Department of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA., Rassolov VA; Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA., Shao Y; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Slipchenko LV; Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA., Stauch T; Department of Chemistry, University of California, Berkeley, California 94720, USA., Steele RP; Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah 84112, USA., Subotnik JE; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Thom AJW; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg, Luxembourg., Truhlar DG; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA., Van Voorhis T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Wesolowski TA; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland., Whaley KB; Department of Chemistry, University of California, Berkeley, California 94720, USA., Woodcock HL 3rd; Department of Chemistry, University of South Florida, Tampa, Florida 33620, USA., Zimmerman PM; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Faraji S; Zernike Institute for Advanced Materials, University of Groningen, 9774AG Groningen, The Netherlands., Gill PMW; Research School of Chemistry, Australian National University, Canberra, Australia., Head-Gordon M; Department of Chemistry, University of California, Berkeley, California 94720, USA., Herbert JM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Krylov AI; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2021 Aug 28; Vol. 155 (8), pp. 084801.