MOLCAS 7: The Next Generation

Authors

  • Francesco Aquilante,

    1. Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland
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  • Luca De Vico,

    1. Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark
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  • Nicolas Ferré,

    1. Chimie Théorique, Universités d'Aix-Marseille I,II,III-CNRS, UMR 6264 Laboratoire Chimie Provence, Faculté de Saint-Jérôme Case 521, Av. Esc. Normandie Niemen, 13397 Marseille Cedex 20, France
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  • Giovanni Ghigo,

    1. Dipartimento di Chimica Generale e Chimica Organica, University of Turin, C.so M. d'Azeglio, 10125 Turin, Italy
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  • Per-åke Malmqvist,

    1. Department of Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
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  • Pavel Neogrády,

    1. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynska Dolina CH-1, 842 15 Bratislava, Slovak Republic
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  • Thomas Bondo Pedersen,

    1. Department of Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
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  • Michal Pitoňák,

    1. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynska Dolina CH-1, 842 15 Bratislava, Slovak Republic
    2. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center of Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic
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  • Markus Reiher,

    1. Laboratorium für Physikalische Chemie, ETH Zurich, Hönggerberg Campus, Wolfgang-Pauli-Strasse, 10, CH-8093 Zurich, Switzerland
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  • Björn O. Roos,

    1. Department of Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
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  • Luis Serrano-Andrés,

    1. Departamento de Química Física, Instituto de Ciencia Molecular, Universitat de València, P.O. Box 22085, ES-46071 Valencia, Spain
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  • Miroslav Urban,

    1. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynska Dolina CH-1, 842 15 Bratislava, Slovak Republic
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  • Valera Veryazov,

    Corresponding author
    1. Department of Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
    • Department of Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
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  • Roland Lindh

    Corresponding author
    1. Department of Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
    • Department of Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
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Abstract

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas-Kroll-Hess transformation for one-component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so-called picture-change-free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010

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