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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 15526naa a2201261 4500 | |
| 001 | oai:DiVA.org:su-176577 | |
| 003 | SwePub | |
| 008 | 191211s2019 | |||||||||||000 ||eng| | |
| 009 | oai:DiVA.org:kth-290062 | |
| 009 | oai:lup.lub.lu.se:d3f286de-2f55-4454-a880-6ad58e09e15a | |
| 009 | oai:DiVA.org:uu-398580 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1765772 URI |
| 024 | 7 | a https://doi.org/10.1021/acs.jctc.9b005322 DOI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-2900622 URI |
| 024 | 7 | a https://lup.lub.lu.se/record/d3f286de-2f55-4454-a880-6ad58e09e15a2 URI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3985802 URI |
| 040 | a (SwePub)sud (SwePub)kthd (SwePub)lud (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Galván, Ignacio Fdez.u Uppsala University4 aut |
| 245 | 1 0 | a OpenMolcas :b From Source Code to Insight |
| 264 | c 2019-09-11 | |
| 264 | 1 | b American Chemical Society (ACS),c 2019 |
| 338 | a print2 rdacarrier | |
| 500 | a QC 20210217 | |
| 520 | a 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. | |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 650 | 7 | a NATURVETENSKAPx Fysik0 (SwePub)1032 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Physical Sciences0 (SwePub)1032 hsv//eng |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 650 | 7 | a TEKNIK OCH TEKNOLOGIERx Elektroteknik och elektronikx Datorsystem0 (SwePub)202062 hsv//swe |
| 650 | 7 | a ENGINEERING AND TECHNOLOGYx Electrical Engineering, Electronic Engineering, Information Engineeringx Computer Systems0 (SwePub)202062 hsv//eng |
| 700 | 1 | a Vacher, Morganeu Uppsala universitet,Uppsala University,Teoretisk kemi4 aut0 (Swepub:uu)morva594 |
| 700 | 1 | a Alavi, Aliu Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany,Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205 A, D-69120 Heidelberg, Germany;Massey Univ Albany, Ctr Theoret Chem & Phys, NZLAS, Private Bag 102904, Auckland 0632, New Zealand,Univ Geneva, Dept Chim Phys, 30 Quai Ernest Ansermet, CH-1211 Geneva 4, Switzerland,Max Planck Institute for Solid State Research,Massey University Albany,Heidelberg University,University of Geneva4 aut |
| 700 | 1 | a Angeli, Celestinou Univ Ferrara, Dipartimento Sci Chim & Farmaceut, Via Luigi Borsari 46, I-44121 Ferrara, Italy,University of Ferrara4 aut |
| 700 | 1 | a Aquilante, Francescou Univ Geneva, Dept Chim Phys, 30 Quai Ernest Ansermet, CH-1211 Geneva 4, Switzerland,University of Geneva4 aut0 (Swepub:lu)teok-faq |
| 700 | 1 | a Autschbach, Jochenu SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA,The State University of New York4 aut |
| 700 | 1 | a Bao, Jie J.u Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Bokarev, Sergey I.u Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany,University of Rostock4 aut |
| 700 | 1 | a Bogdanov, Nikolay A.4 aut |
| 700 | 1 | a Carlson, Rebecca K.u Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Chibotaru, Liviu F.u Univ Leuven, Theory Nanomat Grp, Celestijnenlaan 200F, B-3001 Leuven, Belgium,Catholic University of Leuven4 aut |
| 700 | 1 | a Creutzberg, Joelu Stockholm University,Lunds universitet,Stockholms universitet,Fysikum,Lund University, Sweden,Stockholm Univ, Dept Phys, AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden;Lund Univ, Div Theoret Chem, Kemictr, POB 124, SE-22100 Lund, Sweden,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)jo8517cr |
| 700 | 1 | a Dattani, Nikeu Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA,Harvard–Smithsonian Center for Astrophysics4 aut |
| 700 | 1 | a Delcey, Mickael G,d 1988-u Uppsala universitet,Uppsala University,University of Rostock,Teoretisk kemi,Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany4 aut0 (Swepub:uu)micde661 |
| 700 | 1 | a Dong, Sijia S.u Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Dreuw, Andreasu Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205 A, D-69120 Heidelberg, Germany,Heidelberg University4 aut |
| 700 | 1 | a Freitag, Leonu Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland4 aut |
| 700 | 1 | a Manuel Frutos, Luisu Univ Alcala De Henares, Dept Quim Analit Quim Fis & Ingn Quim, E-28871 Madrid, Spain;Univ Alcala De Henares, Inst Invest Quim Andres M del Rio, E-28871 Madrid, Spain,University of Alcalá4 aut |
| 700 | 1 | a Gagliardi, Laurau Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Gendron, Frédéricu SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA,The State University of New York4 aut |
| 700 | 1 | a Giussani, Angelou UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England;Univ Valencia, Inst Ciencia Mol, Apartado 22085, ES-46071 Valencia, Spain,University College London,Valencia University Hospital4 aut |
| 700 | 1 | a González, Leticiau Univ Vienna, Inst Theoret Chem, Fac Chem, Wahringer Str 17, A-1090 Vienna, Austria,University of Vienna4 aut |
| 700 | 1 | a Grell, Gilbertu Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Guo, Meiyuanu Uppsala universitet,Uppsala University,Teoretisk kemi4 aut0 (Swepub:uu)meigu662 |
| 700 | 1 | a Hoyer, Chad E.u Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Johansson, Marcusu Lund Univ, Div Theoret Chem, Kemictr, POB 124, SE-22100 Lund, Sweden4 aut |
| 700 | 1 | a Keller, Sebastianu Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland4 aut |
| 700 | 1 | a Knecht, Stefanu Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland4 aut |
| 700 | 1 | a Kovačević, Goranu Rudjer Boskovic Inst, Div Mat Phys, POB 180,Bijenicka 54, HR-10002 Zagreb, Croatia,Ruder Boskovic Institute4 aut |
| 700 | 1 | a Källman, Erik,c PhDu Uppsala universitet,Uppsala University,Teoretisk kemi4 aut0 (Swepub:uu)erika993 |
| 700 | 1 | a Li Manni, Giovanniu Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany,Max Planck Institute for Solid State Research4 aut |
| 700 | 1 | a Lundberg, Marcus,d 1974-u Uppsala universitet,Uppsala University,Teoretisk kemi4 aut0 (Swepub:uu)marlu250 |
| 700 | 1 | a Ma, Yingjinu Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland4 aut |
| 700 | 1 | a Mai, Sebastianu Univ Vienna, Inst Theoret Chem, Fac Chem, Wahringer Str 17, A-1090 Vienna, Austria,University of Vienna4 aut |
| 700 | 1 | a Malhado, João Pedrou Imperial Coll London, Dept Chem, London SW7 2AZ, England,Imperial College London4 aut |
| 700 | 1 | a Malmqvist, Per Åkeu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Lund Univ, Div Theoret Chem, Kemictr, POB 124, SE-22100 Lund, Sweden4 aut0 (Swepub:lu)teok-pma |
| 700 | 1 | a Marquetand, Philippu Univ Vienna, Inst Theoret Chem, Fac Chem, Wahringer Str 17, A-1090 Vienna, Austria,University of Vienna4 aut |
| 700 | 1 | a Mewes, Stefanie A.4 aut |
| 700 | 1 | a Norell, Jesperu Stockholm University,Stockholms universitet,Fysikum,Stockholm Univ, Dept Phys, AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden4 aut0 (Swepub:su)jeno0968 |
| 700 | 1 | a Olivucci, Massimou Univ Siena, Dept Biotechnol Chem & Pharm, Via A Moro 2, I-53100 Siena, Italy;Bowling Green State Univ, Dept Chem, Bowling Green, OH 43403 USA;Univ Strasbourg, CNRS, USIAS, F-67034 Strasbourg, France;Univ Strasbourg, CNRS, Inst Phys & Chim Mat Strasbourg, F-67034 Strasbourg, France,University of Siena,Bowling Green State University,University of Strasbourg4 aut |
| 700 | 1 | a Oppel, Markusu Univ Vienna, Inst Theoret Chem, Fac Chem, Wahringer Str 17, A-1090 Vienna, Austria,University of Vienna4 aut |
| 700 | 1 | a Quan, Manhu Catholic University of Leuven4 aut |
| 700 | 1 | a Pierloot, Kristineu Katholieke Univ Leuven, Dept Chem, Celestijnenlaan 200F, B-3001 Leuven, Belgium,Catholic University of Leuven4 aut |
| 700 | 1 | a Plasser, Felixu Loughborough Univ, Dept Chem, Loughborough LE11 3TU, Leics, England,Loughborough University4 aut |
| 700 | 1 | a Reiher, Markusu Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland4 aut |
| 700 | 1 | a Sand, Andrew M.u Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Schapiro, Igoru Hebrew Univ Jerusalem, Inst Chem, Jerusalem, Israel,Hebrew University of Jerusalem4 aut |
| 700 | 1 | a Sharma, Prachiu Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA,University of Minnesota4 aut |
| 700 | 1 | a Stein, Christopher J.u Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland4 aut |
| 700 | 1 | a Sörensen, Lasse Kraghu Uppsala universitet,Uppsala University,Teoretisk kemi4 aut0 (Swepub:uu)laskr499 |
| 700 | 1 | a Truhlar, Donald G.4 aut |
| 700 | 1 | a Ugandi, Mihkelu Uppsala universitet,Uppsala University,Teoretisk kemi4 aut0 (Swepub:uu)mihug191 |
| 700 | 1 | a Ungur, Liviuu Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore,National University of Singapore4 aut |
| 700 | 1 | a Valentini, Alessiou Res Unit MolSys, Theoret Phys Chem, Allee 6 Aout 11, B-4000 Liege, Belgium,University of Liège4 aut |
| 700 | 1 | a Vancoillie, Stevenu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Lund Univ, Div Theoret Chem, Kemictr, POB 124, SE-22100 Lund, Sweden4 aut0 (Swepub:lu)teok-sev |
| 700 | 1 | a Veryazov, Valerau Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Lund Univ, Div Theoret Chem, Kemictr, POB 124, SE-22100 Lund, Sweden4 aut0 (Swepub:lu)teok-vve |
| 700 | 1 | a Weser, Oskaru Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany,Max Planck Institute for Solid State Research4 aut |
| 700 | 1 | a Wesołowski, Tomasz A.4 aut |
| 700 | 1 | a Widmark, Per Olofu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Lund Univ, Div Theoret Chem, Kemictr, POB 124, SE-22100 Lund, Sweden4 aut0 (Swepub:lu)teok-pwi |
| 700 | 1 | a Wouters, Sebastianu Brantsandpatents, Pauline van Pottelsberghelaan 24, B-9051 Sint Denijs Westrem, Belgium4 aut |
| 700 | 1 | a Zech, Alexanderu Univ Geneva, Dept Chim Phys, 30 Quai Ernest Ansermet, CH-1211 Geneva 4, Switzerland,University of Geneva4 aut |
| 700 | 1 | a Zobel, J. Patricku Lund Univ, Div Theoret Chem, Kemictr, POB 124, SE-22100 Lund, Sweden,Lund University4 aut0 (Swepub:lu)pa5162zo |
| 700 | 1 | a Lindh, Roland,c Professor,d 1958-u Uppsala universitet,Uppsala University,Organisk kemi,Uppsala Center for Computational Chemistry (UC3), Uppsala University, P.O. Box 596, SE-751 24 Uppsala, Sweden4 aut0 (Swepub:uu)rolli621 |
| 700 | 1 | a Fernández Galván, Ignacio,d 1977-u Uppsala universitet,Teoretisk kemi,Organisk kemi4 aut0 (Swepub:uu)ignga749 |
| 710 | 2 | a Uppsala Universityb Teoretisk kemi4 org |
| 773 | 0 | t Journal of Chemical Theory and Computationd : American Chemical Society (ACS)g 15:11, s. 5925-5964q 15:11<5925-5964x 1549-9618x 1549-9626 |
| 856 | 4 | u https://figshare.com/articles/journal_contribution/OpenMolcas_From_source_code_to_insight/9884348/1/files/17761832.pdf |
| 856 | 4 | u http://dx.doi.org/10.1021/acs.jctc.9b00532y FULLTEXT |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-176577 |
| 856 | 4 8 | u https://doi.org/10.1021/acs.jctc.9b00532 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-290062 |
| 856 | 4 8 | u https://lup.lub.lu.se/record/d3f286de-2f55-4454-a880-6ad58e09e15a |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-398580 |
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