Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

被引：1279

作者：

Aquilante, Francesco ^{[1
,2
]}

Autschbach, Jochen ^{[3
]}

Carlson, Rebecca K. ^{[4
,5
]}

Chibotaru, Liviu F. ^{[6
,7
]}

Delcey, Mickael G. ^{[1
]}

De Vico, Luca ^{[8
]}

Galvan, Ignacio Fdez ^{[1
,9
]}

Ferre, Nicolas ^{[25
]}

Frutos, Luis Manuel ^{[26
]}

Gagliardi, Laura ^{[4
,5
]}

Garavelli, Marco ^{[2
,10
]}

Giussani, Angelo ^{[2
]}

Hoyer, Chad E. ^{[4
,5
]}

Li Manni, Giovanni ^{[4
,5
,11
]}

Lischka, Hans ^{[12
,13
]}

Ma, Dongxia ^{[4
,5
,11
]}

Malmqvist, Per Ake ^{[14
]}

Mueller, Thomas ^{[15
]}

Nenov, Artur ^{[2
]}

Olivucci, Massimo ^{[16
,17
,18
,19
,23
]}

Pedersen, Thomas Bondo ^{[20
]}

Peng, Daoling ^{[21
]}

Plasser, Felix ^{[13
]}

Pritchard, Ben ^{[3
]}

Reiher, Markus ^{[22
]}

Rivalta, Ivan ^{[10
]}

Schapiro, Igor ^{[18
,19
]}

Segarra-Marti, Javier ^{[2
]}

Stenrup, Michael ^{[1
,9
]}

Truhlar, Donald G. ^{[4
,5
]}

Ungur, Liviu ^{[6
,7
]}

Valentini, Alessio ^{[16
]}

Vancoillie, Steven ^{[14
]}

Veryazov, Valera ^{[14
]}

Vysotskiy, Victor P. ^{[14
]}

Weingart, Oliver ^{[24
]}

Zapata, Felipe ^{[26
]}

Lindh, Roland ^{[1
,9
]}

机构：

[1] Uppsala Univ, Theoret Chem Programme, Dept Chem Angstrom, Box 518, S-75120 Uppsala, Sweden

[2] Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, IT-40126 Bologna, Italy

[3] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

[4] Univ Minnesota, Inst Supercomp, Dept Chem, Minneapolis, MN 55455 USA

[5] Univ Minnesota, Chem Theory Ctr, Minneapolis, MN 55455 USA

[6] Katholieke Univ Leuven, Div Quantum & Phys Chem, Celestijnenlaan 200F, B-3001 Heverlee, Belgium

[7] Katholieke Univ Leuven, INPAC, Inst Nanoscale Phys & Chem, Celestijnenlaan 200F, B-3001 Heverlee, Belgium

[8] Univ Copenhagen, Dept Chem, Univ Pk 5, DK-2100 Copenhagen O, Denmark

[9] Uppsala Univ, Uppsala Ctr Computat Chem UC3, Box 518, S-75120 Uppsala, Sweden

[10] Univ Lyon, CNRS, Ecole Normale Super Lyon, 46 Allee Italie, F-69364 Lyon 07, France

[11] Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany

[12] Texas Tech Univ, Dept Chem & Biochem, Mem Circle & Boston, Lubbock, TX 79409 USA

[13] Univ Vienna, Inst Theoret Chem, Wahringerstr 17, A-1090 Vienna, Austria

[14] Lund Univ, Ctr Chem, Dept Theoret Chem, POB 124, S-22100 Lund, Sweden

[15] Forschungszentrum Julich, IAS, JSC, Wilhelm Johnen Str, D-52425 Julich, Germany

[16] Univ Siena, Dept Biotechnol Chem & Pharm, Via Aldo Moro 2, I-53100 Siena, Italy

[17] Bowling Green State Univ, Dept Chem, 141 Overman Hall, Bowling Green, OH 43403 USA

[18] Univ Strasbourg, Inst Phys & Chim Mat Strasbourg, CNRS UMR 7504, 23 Rue Loess, F-67034 Strasbourg, France

[19] Univ Strasbourg, Labex NIE, CNRS, UMR 7504, 23 Rue Loess, F-67034 Strasbourg, France

[20] Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, POB 1033 Blindern, N-0315 Oslo, Norway

[21] S China Normal Univ, Coll Chem & Environm, Guangzhou 510006, Guangdong, Peoples R China

[22] ETH, Phys Chem Lab, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland

[23] Hebrew Univ Jerusalem, Inst Chem, Fritz Haber Ctr Mol Dynam, IL-91904 Jerusalem, Israel

[24] Univ Dusseldorf, Inst Theoret Chem & Computerchem, Univ Str 1, D-40225 Dusseldorf, Germany

[25] Univ Aix Marseille, CNRS, Inst Chim Radicalaire, Campus Etoile St Jerome Case 521,Ave Esc, F-13397 Marseille 20, France

[26] Univ Alcala, Unidad Docente Quim Fis, E-28871 Madrid, Spain

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2016年 / 37卷 / 05期

基金：

美国国家科学基金会; 瑞士国家科学基金会; 瑞典研究理事会; 欧洲研究理事会;

关键词：

electron correlation; gradients; molecular dynamics; parallelization; relativistic; 2ND-ORDER PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; AUXILIARY BASIS-SETS; 2-DIMENSIONAL ELECTRONIC SPECTROSCOPY; DIRECT CONFIGURATION-INTERACTION; CONSISTENT-FIELD METHOD; MULTIPLE ACTIVE SPACES; AB-INITIO SIMULATIONS; SINGLE-ION MAGNET; MOLECULAR-DYNAMICS;

D O I：

10.1002/jcc.24221

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization. (c) 2015 Wiley Periodicals, Inc.

引用

页码：506 / 541

页数：36

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