Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

被引：2597

作者：

Shao, Yihan ^{[1
]}

Gan, Zhengting ^{[1
]}

Epifanovsky, Evgeny ^{[1
,2
,3
]}

Gilbert, Andrew T. B. ^{[4
]}

Wormit, Michael ^{[5
]}

Kussmann, Joerg ^{[6
]}

Lange, Adrian W. ^{[7
]}

Behn, Andrew ^{[3
]}

Deng, Jia ^{[4
]}

Feng, Xintian ^{[2
]}

Ghosh, Debashree ^{[2
]}

Goldey, Matthew ^{[3
]}

Horn, Paul R.

Jacobson, Leif D. ^{[7
]}

Kaliman, Ilya ^{[8
]}

Khaliullin, Rustam Z.

Kus, Tomasz ^{[2
]}

Landau, Arie ^{[2
]}

Liu, Jie ^{[7
,9
]}

Proynov, Emil I. ^{[1
]}

Rhee, Young Min

Richard, Ryan M. ^{[7
]}

Rohrdanz, Mary A. ^{[7
]}

Steele, Ryan P. ^{[10
]}

Sundstrom, Eric J. ^{[3
]}

Woodcock, H. Lee, III ^{[33
]}

Zimmerman, Paul M. ^{[11
]}

Zuev, Dmitry ^{[2
]}

Albrecht, Ben ^{[12
]}

Alguire, Ethan ^{[21
]}

Austin, Brian ^{[3
]}

Beran, Gregory J. O. ^{[13
]}

Bernard, Yves A. ^{[2
]}

Berquist, Eric ^{[12
]}

Brandhorst, Kai ^{[3
]}

Bravaya, Ksenia B. ^{[2
]}

Brown, Shawn T. ^{[1
]}

Casanova, David ^{[3
,14
,15
,16
]}

Chang, Chun-Min ^{[1
]}

Chen, Yunqing ^{[11
]}

Chien, Siu Hung ^{[1
]}

Closser, Kristina D. ^{[1
]}

Crittenden, Deborah L. ^{[4
]}

Diedenhofen, Michael ^{[17
]}

DiStasio, Robert A., Jr.

Do, Hainam ^{[18
]}

Dutoi, Anthony D. ^{[19
]}

Edgar, Richard G. ^{[20
]}

Fatehi, Shervin ^{[10
,21
]}

Fusti-Molnar, Laszlo ^{[1
]}

机构：

[1] Q Chem Inc, Pleasanton, CA USA

[2] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA

[3] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[4] Australian Natl Univ, Res Sch Chem, Canberra, ACT, Australia

[5] Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Heidelberg, Germany

[6] Univ Munich LMU, Dept Chem, Munich, Germany

[7] Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA

[8] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

[9] Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China

[10] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA

[11] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA

[12] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[13] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA

[14] IKERBASQUE Basque Fdn Sci, Donostia San Sebastian, Spain

[15] DIPC, Donostia San Sebastian, Spain

[16] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, Donostia San Sebastian, Spain

[17] OCOSMOl GmbH & Co KG, Leverkusen, Germany

[18] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

[19] Univ Pacific, Dept Chem, Stockton, CA 95211 USA

[20] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA

[21] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA

[22] NIH, Computat Biophys Sect, Heart Lung & Blood Inst, Bethesda, MD 20892 USA

[23] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA

[24] Korea Adv Inst Sci & Technol, Grad Sch EEWS, Taejon 305701, South Korea

[25] MIT, Dept Chem, Cambridge, MA 02139 USA

[26] Bethel Univ, Dept Chem, St Paul, MN USA

[27] Wavefunction Inc, Irvine, CA USA

[28] Hebrew Univ Jerusalem, Chaim Weizmann Inst Chem, Jerusalem, Israel

[29] Hebrew Univ Jerusalem, Fritz Haber Res Ctr Mol Dynam, IL-91904 Jerusalem, Israel

[30] Natl Taiwan Univ, Dept Phys, Taipei 10764, Taiwan

[31] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[32] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[33] Univ S Florida, Dept Chem, Tampa, FL 33620 USA

[34] Acad Sinica, Inst Chem, Taipei, Taiwan

[35] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China

[36] Univ Notre Dame, Radiat Lab, Notre Dame, IN 46556 USA

[37] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

[38] Iowa State Univ, Dept Chem, Ames, IA USA

[39] Univ Georgia, Dept Chem, Athens, GA 30602 USA

[40] Kent State Univ, Dept Chem & Biochem, Kent, OH 44242 USA

[41] SUNY Buffalo, Ctr Computat Res, Buffalo, NY 14260 USA

[42] Mississippi State Univ, Dept Chem, Mississippi State, MS 39762 USA

[43] Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA

来源：

MOLECULAR PHYSICS | 2015年 / 113卷 / 02期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

quantum chemistry; electron correlation; electronic structure theory; Q-Chem; computational modelling; software; density functional theory; DENSITY-FUNCTIONAL THEORY; PLESSET PERTURBATION-THEORY; FRAGMENT POTENTIAL METHOD; SPIN-COUPLING-CONSTANTS; MATRIX RENORMALIZATION-GROUP; EXCITATION-ENERGY TRANSFER; GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC-STRUCTURE CALCULATIONS; BENCHMARK INTERACTION ENERGIES; REACTION FIELD TREATMENT;

D O I：

10.1080/00268976.2014.952696

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Moller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr-2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

引用

页码：184 / 215

页数：32

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[11] End-Group-Induced Charge Transfer in Molecular Junctions: Effect on Electronic-Structure and Thermopower [J].