title: Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
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.
authors.affiliation: Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.|Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Aquilante
authors.affiliation: Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
authors.forename: Jochen
authors.initials: J
authors.lastname: Autschbach
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
authors.forename: Rebecca K
authors.initials: RK
authors.lastname: Carlson
authors.affiliation: Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
authors.forename: Liviu F
authors.initials: LF
authors.lastname: Chibotaru
authors.affiliation: Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
authors.forename: Mickaël G
authors.initials: MG
authors.lastname: Delcey
authors.affiliation: Department of Chemistry, Copenhagen University, Universitetsparken 5, Copenhagen Ø, 2100, Denmark.
authors.forename: Luca
authors.initials: L
authors.lastname: De Vico
authors.affiliation: Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.|Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
authors.forename: Ignacio
authors.initials: I
authors.lastname: Fdez Galván
authors.affiliation: Université d'Aix-Marseille, CNRS, Institut de Chimie Radicalaire, Campus Étoile/Saint-Jérôme Case 521, Avenue Esc. Normandie Niemen, Marseille Cedex 20, 13397, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Ferré
authors.affiliation: Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
authors.forename: Luis Manuel
authors.initials: LM
authors.lastname: Frutos
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
authors.affiliation: Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.|Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, F-69364, France.
authors.forename: Marco
authors.initials: M
authors.lastname: Garavelli
authors.affiliation: Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
authors.forename: Angelo
authors.initials: A
authors.lastname: Giussani
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
authors.forename: Chad E
authors.initials: CE
authors.lastname: Hoyer
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.|Max Planck Institut für Festkörperforschung, Heisenbergstraße 1, Stuttgart, 70569, Germany.
authors.forename: Giovanni
authors.initials: G
authors.lastname: Li Manni
authors.affiliation: Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle and Boston, Lubbock, Texas, 79409-1061, USA.|Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, Vienna, A-1090, Austria.
authors.forename: Hans
authors.initials: H
authors.lastname: Lischka
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.|Max Planck Institut für Festkörperforschung, Heisenbergstraße 1, Stuttgart, 70569, Germany.
authors.forename: Dongxia
authors.initials: D
authors.lastname: Ma
authors.affiliation: Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
authors.forename: Per Åke
authors.initials: PÅ
authors.lastname: Malmqvist
authors.affiliation: Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Wilhelm-Johnen-Straße, Jülich, 52425, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Müller
authors.affiliation: Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
authors.forename: Artur
authors.initials: A
authors.lastname: Nenov
authors.affiliation: Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, Siena, 53100, Italy.|Chemistry Department, Bowling Green State University, 141 Overman Hall, Bowling Green, Ohio, 43403, USA.|Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess, Strasbourg, 67034, France.
authors.forename: Massimo
authors.initials: M
authors.lastname: Olivucci
authors.affiliation: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, Oslo, 0315, Norway.
authors.forename: Thomas Bondo
authors.initials: TB
authors.lastname: Pedersen
authors.affiliation: College of Chemistry and Environment, South China Normal University, Guangzhou, 510006, China.
authors.forename: Daoling
authors.initials: D
authors.lastname: Peng
authors.affiliation: Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, Vienna, A-1090, Austria.
authors.forename: Felix
authors.initials: F
authors.lastname: Plasser
authors.affiliation: Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
authors.forename: Ben
authors.initials: B
authors.lastname: Pritchard
authors.affiliation: ETH Zurich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, Zurich, CH-8093, Switzerland.
authors.forename: Markus
authors.initials: M
authors.lastname: Reiher
authors.affiliation: Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, F-69364, France.
authors.forename: Ivan
authors.initials: I
authors.lastname: Rivalta
authors.affiliation: Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess, Strasbourg, 67034, France.|Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, 91904, Israel.
authors.forename: Igor
authors.initials: I
authors.lastname: Schapiro
authors.affiliation: Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
authors.forename: Javier
authors.initials: J
authors.lastname: Segarra-Martí
authors.affiliation: Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.|Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
authors.forename: Michael
authors.initials: M
authors.lastname: Stenrup
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar
authors.affiliation: Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
authors.forename: Liviu
authors.initials: L
authors.lastname: Ungur
authors.affiliation: Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.|Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, Siena, 53100, Italy.
authors.forename: Alessio
authors.initials: A
authors.lastname: Valentini
authors.affiliation: Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
authors.forename: Steven
authors.initials: S
authors.lastname: Vancoillie
authors.affiliation: Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
authors.forename: Valera
authors.initials: V
authors.lastname: Veryazov
authors.affiliation: Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
authors.forename: Victor P
authors.initials: VP
authors.lastname: Vysotskiy
authors.affiliation: Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, Düsseldorf, 40225, Germany.
authors.forename: Oliver
authors.initials: O
authors.lastname: Weingart
authors.affiliation: Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
authors.forename: Felipe
authors.initials: F
authors.lastname: Zapata
authors.affiliation: Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.|Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
authors.forename: Roland
authors.initials: R
authors.lastname: Lindh
mesh_terms: D000465:Algorithms; D004583:Electrons; D047028:Macrocyclic Compounds / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012984:Software; D013816:Thermodynamics; D013936:Thymidine / Q000737:chemistry*
chemical_list: D047028:Macrocyclic Compounds; D013936:Thymidine
keywords: electron correlation; gradients; molecular dynamics; parallelization; relativistic