OpenMolcas: From Source Code to Insight
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...
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| Vydané v: | Journal of chemical theory and computation Ročník 15; číslo 11; s. 5925 |
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| Hlavní autori: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
United States
12.11.2019
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| ISSN: | 1549-9626, 1549-9626 |
| On-line prístup: | Zistit podrobnosti o prístupe |
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| Abstract | 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. |
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| AbstractList | 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. 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.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. |
| Author | Dong, Sijia S Widmark, Per-Olof Sand, Andrew M Källman, Erik Bogdanov, Nikolay A Freitag, Leon Johansson, Marcus Pierloot, Kristine Fdez Galván, Ignacio Mai, Sebastian Stein, Christopher J Zech, Alexander Schapiro, Igor Vacher, Morgane Alavi, Ali González, Leticia Guo, Meiyuan Ma, Yingjin Valentini, Alessio Dattani, Nike Olivucci, Massimo Mewes, Stefanie A Wesołowski, Tomasz A Giussani, Angelo Wouters, Sebastian Gagliardi, Laura Malhado, João Pedro Bokarev, Sergey I Ugandi, Mihkel Kovačević, Goran Autschbach, Jochen Creutzberg, Joel Sørensen, Lasse Kragh Keller, Sebastian Ungur, Liviu Hoyer, Chad E Sharma, Prachi Plasser, Felix Aquilante, Francesco Lindh, Roland Angeli, Celestino Oppel, Markus Vancoillie, Steven Chibotaru, Liviu F Gendron, Frédéric Bao, Jie J Frutos, Luis Manuel Li Manni, Giovanni Dreuw, Andreas Knecht, Stefan Veryazov, Valera Weser, Oskar Truhlar, Donald G Phung, Quan Manh Malmqvist, Per Åke Marquetand, Philipp Zobel, J Patrick Norell, Jesper Grell, Gilbert Lundberg, Marcus Carlson, Rebecca K Delcey, Mickaël G Reiher, Markus |
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Box 538, SE-751 21 Uppsala , Sweden – sequence: 3 givenname: Ali surname: Alavi fullname: Alavi, Ali organization: Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany – sequence: 4 givenname: Celestino surname: Angeli fullname: Angeli, Celestino organization: Dipartimento di Scienze Chimiche e Farmaceutiche , Università di Ferrara , Via Luigi Borsari 46 , 44121 Ferrara , Italy – sequence: 5 givenname: Francesco surname: Aquilante fullname: Aquilante, Francesco organization: Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland – sequence: 6 givenname: Jochen orcidid: 0000-0001-9392-877X surname: Autschbach fullname: Autschbach, Jochen organization: Department of Chemistry , University at Buffalo, State University of New York , Buffalo , New York 14260-3000 , United States – sequence: 7 givenname: Jie J orcidid: 0000-0003-0197-3405 surname: Bao fullname: Bao, Jie J organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 8 givenname: Sergey I orcidid: 0000-0003-0779-5013 surname: Bokarev fullname: Bokarev, Sergey I organization: Institut für Physik , Universität Rostock , Albert-Einstein-Straße 23-24 , 18059 Rostock , Germany – sequence: 9 givenname: Nikolay A surname: Bogdanov fullname: Bogdanov, Nikolay A organization: Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany – sequence: 10 givenname: Rebecca K orcidid: 0000-0002-1710-5816 surname: Carlson fullname: Carlson, Rebecca K organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 11 givenname: Liviu F surname: Chibotaru fullname: Chibotaru, Liviu F organization: Theory of Nanomaterials Group , University of Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium – sequence: 12 givenname: Joel surname: Creutzberg fullname: Creutzberg, Joel organization: Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden – sequence: 13 givenname: Nike surname: Dattani fullname: Dattani, Nike organization: Harvard Smithsonian Center for Astrophysics , Cambridge , Massachusetts 02138 , United States – sequence: 14 givenname: Mickaël G surname: Delcey fullname: Delcey, Mickaël G organization: Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden – sequence: 15 givenname: Sijia S orcidid: 0000-0001-8182-6522 surname: Dong fullname: Dong, Sijia S organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 16 givenname: Andreas orcidid: 0000-0002-5862-5113 surname: Dreuw fullname: Dreuw, Andreas organization: Interdisciplinary Center for Scientific Computing , Heidelberg University , Im Neuenheimer Feld 205 A , 69120 Heidelberg , Germany – sequence: 17 givenname: Leon surname: Freitag fullname: Freitag, Leon organization: Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland – sequence: 18 givenname: Luis Manuel orcidid: 0000-0003-1036-7108 surname: Frutos fullname: Frutos, Luis Manuel organization: Departamento de Química Analítica, Química Física e Ingeniería Química, and Instituto de Investigación Química "Andrés M. del Río" , Universidad de Alcalá , E-28871 Alcalá de Henares, Madrid , Spain – sequence: 19 givenname: Laura orcidid: 0000-0001-5227-1396 surname: Gagliardi fullname: Gagliardi, Laura organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 20 givenname: Frédéric surname: Gendron fullname: Gendron, Frédéric organization: Department of Chemistry , University at Buffalo, State University of New York , Buffalo , New York 14260-3000 , United States – sequence: 21 givenname: Angelo orcidid: 0000-0002-9452-7641 surname: Giussani fullname: Giussani, Angelo organization: Instituto de Ciencia Molecular , Universitat de València , Apartado 22085, ES-46071 Valencia , Spain – sequence: 22 givenname: Leticia orcidid: 0000-0001-5112-794X surname: González fullname: González, Leticia organization: Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria – sequence: 23 givenname: Gilbert surname: Grell fullname: Grell, Gilbert organization: Institut für Physik , Universität Rostock , Albert-Einstein-Straße 23-24 , 18059 Rostock , Germany – sequence: 24 givenname: Meiyuan surname: Guo fullname: Guo, Meiyuan organization: Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden – sequence: 25 givenname: Chad E surname: Hoyer fullname: Hoyer, Chad E organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 26 givenname: Marcus surname: Johansson fullname: Johansson, Marcus organization: Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. 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Box 538, SE-751 21 Uppsala , Sweden – sequence: 31 givenname: Giovanni orcidid: 0000-0002-3666-3880 surname: Li Manni fullname: Li Manni, Giovanni organization: Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany – sequence: 32 givenname: Marcus orcidid: 0000-0002-1312-1202 surname: Lundberg fullname: Lundberg, Marcus organization: Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden – sequence: 33 givenname: Yingjin surname: Ma fullname: Ma, Yingjin organization: Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland – sequence: 34 givenname: Sebastian surname: Mai fullname: Mai, Sebastian organization: Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria – sequence: 35 givenname: João Pedro surname: Malhado fullname: Malhado, João Pedro organization: Department of Chemistry , Imperial College London , London SW7 2AZ , United Kingdom – sequence: 36 givenname: Per Åke surname: Malmqvist fullname: Malmqvist, Per Åke organization: Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden – sequence: 37 givenname: Philipp orcidid: 0000-0002-8711-1533 surname: Marquetand fullname: Marquetand, Philipp organization: Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria – sequence: 38 givenname: Stefanie A orcidid: 0000-0002-6538-9876 surname: Mewes fullname: Mewes, Stefanie A organization: Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study (NZIAS) , Massey University Albany , Private Bag 102904, Auckland 0632 , New Zealand – sequence: 39 givenname: Jesper orcidid: 0000-0003-1058-2588 surname: Norell fullname: Norell, Jesper organization: Department of Physics, AlbaNova University Center , Stockholm University , SE-106 91 Stockholm , Sweden – sequence: 40 givenname: Massimo orcidid: 0000-0002-8247-209X surname: Olivucci fullname: Olivucci, Massimo organization: USIAS and Institut de Physique et Chimie des Matériaux de Strasbourg , Université de Strasbourg-CNRS , 67034 Strasbourg , France – sequence: 41 givenname: Markus orcidid: 0000-0001-6363-2310 surname: Oppel fullname: Oppel, Markus organization: Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria – sequence: 42 givenname: Quan Manh surname: Phung fullname: Phung, Quan Manh organization: Department of Chemistry , KU Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium – sequence: 43 givenname: Kristine surname: Pierloot fullname: Pierloot, Kristine organization: Department of Chemistry , KU Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium – sequence: 44 givenname: Felix orcidid: 0000-0003-0751-148X surname: Plasser fullname: Plasser, Felix organization: Department of Chemistry , Loughborough University , Loughborough LE11 3TU , United Kingdom – sequence: 45 givenname: Markus orcidid: 0000-0002-9508-1565 surname: Reiher fullname: Reiher, Markus organization: Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland – sequence: 46 givenname: Andrew M orcidid: 0000-0002-7166-2066 surname: Sand fullname: Sand, Andrew M organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 47 givenname: Igor orcidid: 0000-0001-8536-6869 surname: Schapiro fullname: Schapiro, Igor organization: Institute of Chemistry , The Hebrew University of Jerusalem , Jerusalem , Israel – sequence: 48 givenname: Prachi orcidid: 0000-0002-1819-542X surname: Sharma fullname: Sharma, Prachi organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 49 givenname: Christopher J surname: Stein fullname: Stein, Christopher J organization: Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland – sequence: 50 givenname: Lasse Kragh surname: Sørensen fullname: Sørensen, Lasse Kragh organization: Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden – sequence: 51 givenname: Donald G orcidid: 0000-0002-7742-7294 surname: Truhlar fullname: Truhlar, Donald G organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States – sequence: 52 givenname: Mihkel surname: Ugandi fullname: Ugandi, Mihkel organization: Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden – sequence: 53 givenname: Liviu orcidid: 0000-0001-5015-4225 surname: Ungur fullname: Ungur, Liviu organization: Department of Chemistry , National University of Singapore , 117543 Singapore – sequence: 54 givenname: Alessio orcidid: 0000-0002-0882-9417 surname: Valentini fullname: Valentini, Alessio organization: Theoretical Physical Chemistry , Research Unit MolSys , Allée du 6 Août, 11 , 4000 Liège , Belgium – sequence: 55 givenname: Steven surname: Vancoillie fullname: Vancoillie, Steven organization: Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden – sequence: 56 givenname: Valera surname: Veryazov fullname: Veryazov, Valera organization: Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden – sequence: 57 givenname: Oskar surname: Weser fullname: Weser, Oskar organization: Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany – sequence: 58 givenname: Tomasz A orcidid: 0000-0001-5792-4616 surname: Wesołowski fullname: Wesołowski, Tomasz A organization: Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland – sequence: 59 givenname: Per-Olof surname: Widmark fullname: Widmark, Per-Olof organization: Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden – sequence: 60 givenname: Sebastian surname: Wouters fullname: Wouters, Sebastian organization: Brantsandpatents , Pauline van Pottelsberghelaan 24 , 9051 Sint-Denijs-Westrem , Belgium – sequence: 61 givenname: Alexander orcidid: 0000-0002-4332-8546 surname: Zech fullname: Zech, Alexander organization: Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland – sequence: 62 givenname: J Patrick orcidid: 0000-0002-9601-7573 surname: Zobel fullname: Zobel, J Patrick organization: Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden – sequence: 63 givenname: Roland orcidid: 0000-0001-7567-8295 surname: Lindh fullname: Lindh, Roland organization: Uppsala Center for Computational Chemistry (UC3) , Uppsala University , P.O. Box 596, SE-751 24 Uppsala , Sweden |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/31509407$$D View this record in MEDLINE/PubMed |
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