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

Francesco Aquilante^{1

2}, Jochen Autschbach³, Rebecca K Carlson⁴, Liviu F Chibotaru⁵, Mickaël G Delcey¹, Luca De Vico⁶, Ignacio Fdez Galván^{1

7}, Nicolas Ferré⁸, Luis Manuel Frutos⁹, Laura Gagliardi⁴, Marco Garavelli^{2

10}, Angelo Giussani², Chad E Hoyer⁴, Giovanni Li Manni^{4

11}, Hans Lischka^{12

13}, Dongxia Ma^{4

11}, Per Åke Malmqvist¹⁴, Thomas Müller¹⁵, Artur Nenov², Massimo Olivucci^{16

17

18}, Thomas Bondo Pedersen¹⁹, Daoling Peng²⁰, Felix Plasser¹³, Ben Pritchard³, Markus Reiher²¹, Ivan Rivalta¹⁰, Igor Schapiro^{18

22}, Javier Segarra-Martí², Michael Stenrup^{1

7}, Donald G Truhlar⁴, Liviu Ungur⁵, Alessio Valentini^{9

16}, Steven Vancoillie¹⁴, Valera Veryazov¹⁴, Victor P Vysotskiy¹⁴, Oliver Weingart²³, Felipe Zapata⁹, Roland Lindh^{1

7}

Affiliations

¹ Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
² Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
³ Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
⁴ Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
⁵ Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
⁶ Department of Chemistry, Copenhagen University, Universitetsparken 5, Copenhagen Ø, 2100, Denmark.
⁷ Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
⁸ Université d'Aix-Marseille, CNRS, Institut de Chimie Radicalaire, Campus Étoile/Saint-Jérôme Case 521, Avenue Esc. Normandie Niemen, Marseille Cedex 20, 13397, France.
⁹ Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
¹⁰ Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, F-69364, France.
¹¹ Max Planck Institut für Festkörperforschung, Heisenbergstraße 1, Stuttgart, 70569, Germany.
¹² Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle and Boston, Lubbock, Texas, 79409-1061, USA.
¹³ Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, Vienna, A-1090, Austria.
¹⁴ Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
¹⁵ Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Wilhelm-Johnen-Straße, Jülich, 52425, Germany.
¹⁶ Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, Siena, 53100, Italy.
¹⁷ Chemistry Department, Bowling Green State University, 141 Overman Hall, Bowling Green, Ohio, 43403, USA.
¹⁸ Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess, Strasbourg, 67034, France.
¹⁹ Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, Oslo, 0315, Norway.
²⁰ College of Chemistry and Environment, South China Normal University, Guangzhou, 510006, China.
²¹ ETH Zurich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, Zurich, CH-8093, Switzerland.
²² Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, 91904, Israel.
²³ Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, Düsseldorf, 40225, Germany.

PMID: 26561362
DOI: 10.1002/jcc.24221

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

Francesco Aquilante et al. J Comput Chem. 2016.

. 2016 Feb 15;37(5):506-41.

doi: 10.1002/jcc.24221. Epub 2015 Nov 12.

Authors

Affiliations

¹ Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
² Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
³ Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
⁴ Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
⁵ Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
⁶ Department of Chemistry, Copenhagen University, Universitetsparken 5, Copenhagen Ø, 2100, Denmark.
⁷ Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
⁸ Université d'Aix-Marseille, CNRS, Institut de Chimie Radicalaire, Campus Étoile/Saint-Jérôme Case 521, Avenue Esc. Normandie Niemen, Marseille Cedex 20, 13397, France.
⁹ Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
¹⁰ Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, F-69364, France.
¹¹ Max Planck Institut für Festkörperforschung, Heisenbergstraße 1, Stuttgart, 70569, Germany.
¹² Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle and Boston, Lubbock, Texas, 79409-1061, USA.
¹³ Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, Vienna, A-1090, Austria.
¹⁴ Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
¹⁵ Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Wilhelm-Johnen-Straße, Jülich, 52425, Germany.
¹⁶ Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, Siena, 53100, Italy.
¹⁷ Chemistry Department, Bowling Green State University, 141 Overman Hall, Bowling Green, Ohio, 43403, USA.
¹⁸ Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess, Strasbourg, 67034, France.
¹⁹ Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, Oslo, 0315, Norway.
²⁰ College of Chemistry and Environment, South China Normal University, Guangzhou, 510006, China.
²¹ ETH Zurich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, Zurich, CH-8093, Switzerland.
²² Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, 91904, Israel.
²³ Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, Düsseldorf, 40225, Germany.

PMID: 26561362
DOI: 10.1002/jcc.24221

Abstract

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.

Keywords: electron correlation; gradients; molecular dynamics; parallelization; relativistic.

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

Affiliations

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

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Abstract

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