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OpenMolcas: From Source Code to Insight
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry.ORCID iD: 0000-0002-0684-7689
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-9418-6579
Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany.
Univ Ferrara, Dipartimento Sci Chim & Farmaceut, Via Luigi Borsari 46, I-44121 Ferrara, Italy.
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2019 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 15, no 11, p. 5925-5964Article in journal (Refereed) Published
Abstract [en]

In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2019. Vol. 15, no 11, p. 5925-5964
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-398580DOI: 10.1021/acs.jctc.9b00532ISI: 000497260300014PubMedID: 31509407OAI: oai:DiVA.org:uu-398580DiVA, id: diva2:1376260
Funder
Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 2012-3924Swedish Research Council, 2016-03398Swedish Research Council, VR 2015-03956EU, Horizon 2020, 658173EU, European Research CouncilStiftelsen Olle Engkvist ByggmästareNIH (National Institute of Health), GM126627 01German Research Foundation (DFG), BO 4915/1-1Available from: 2019-12-09 Created: 2019-12-09 Last updated: 2019-12-09Bibliographically approved

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Fernández Galván, IgnacioVacher, MorganeDelcey, Mickael GGuo, MeiyuanKällman, ErikLundberg, MarcusSörensen, Lasse KraghLindh, Roland

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Fernández Galván, IgnacioVacher, MorganeBao, Jie J.Bokarev, Sergey I.Carlson, Rebecca K.Delcey, Mickael GDong, Sijia S.Freitag, LeonGuo, MeiyuanKällman, ErikLundberg, MarcusPhung, Quan ManhSörensen, Lasse KraghLindh, Roland
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