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.

Structural and energetic properties of cluster models of anatase-supported single late transition metal atoms: a density functional theory benchmark study.

Autor: Deraet X; Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050, Brussels, Belgium., Çilesiz U; Department of Chemistry, Boğaziçi University, Bebek 34342, Istanbul, Turkey., Aviyente V; Department of Chemistry, Boğaziçi University, Bebek 34342, Istanbul, Turkey., De Proft F; Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050, Brussels, Belgium. fdeprof@vub.be.

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Theoretical Study of the Electronic Structure and Ionization Spectrum of γ-Pyrone.

Autor: Trofimov, A. B.^1,2 (AUTHOR) abtrof@mail.ru, Iakimova, E. K.² (AUTHOR), Gromov, E. V.^2,3 (AUTHOR), Skitnevskaya, A. D.² (AUTHOR)

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Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?

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General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.

Autor: Epifanovsky E; Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA., Zuev D, Feng X, Khistyaev K, Shao Y, Krylov AI

Publikováno v: The Journal of chemical physics [J Chem Phys] 2013 Oct 07; Vol. 139 (13), pp. 134105.