Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C-C Bonds in Ethane Derivatives

Autor: Yost, SR, Head-Gordon, M

Publikováno v: Journal of chemical theory and computation, vol 14, iss 9
Yost, SR; & Head-Gordon, M. (2018). Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C-C Bonds in Ethane Derivatives. Journal of Chemical Theory and Computation, 14(9), 4791-4805. doi: 10.1021/acs.jctc.8b00697. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/2g4304dh

© 2018 American Chemical Society. An efficient implementation of the perturb-then-diagonalize nonorthogonal configuration interaction method with second-order Møller-Plesset perturbation theory (NOCI-MP2) is presented. Relative to other low scaling

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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; 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Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C-C Bonds in Ethane Derivatives.

Autor: Yost SR; Department of Chemistry and Biochemistry , Texas State University , San Marcos , Texas 78666 , United States.; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States., Head-Gordon M; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2018 Sep 11; Vol. 14 (9), pp. 4791-4805. Date of Electronic Publication: 2018 Aug 28.

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Autor: Bhowmick A, Brookes DH, Yost SR, Dyson HJ; Department of Integrative Structural and Computational Biology, Scripps Research Institute , La Jolla, California 92037, United States., Forman-Kay JD; Molecular Structure and Function Program, Hospital for Sick Children , Toronto, Ontario M5G 0A4, Canada.; Department of Biochemistry, University of Toronto , Toronto, Ontario M5S 1A8, Canada., Gunter D, Head-Gordon M, Hura GL, Pande VS; Department of Chemistry, Stanford University , Stanford, California 94305, United States., Wemmer DE, Wright PE; Department of Biochemistry, University of Toronto , Toronto, Ontario M5S 1A8, Canada., Head-Gordon T

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