Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table-Reference-Cited by-同舟云学术

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Published:2015-11-12 Issue:5 Volume:37 Page:506-541
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Aquilante Francesco¹²,Autschbach Jochen³,Carlson Rebecca K.⁴,Chibotaru Liviu F.⁵,Delcey Mickaël G.¹,De Vico Luca⁶,Fdez. Galván Ignacio¹⁷,Ferré Nicolas⁸,Frutos Luis Manuel⁹,Gagliardi Laura⁴,Garavelli Marco²¹⁰,Giussani Angelo²,Hoyer Chad E.⁴,Li Manni Giovanni⁴¹¹,Lischka Hans¹²¹³,Ma Dongxia⁴¹¹,Malmqvist Per Åke¹⁴,Müller Thomas¹⁵,Nenov Artur²,Olivucci Massimo¹⁶¹⁷¹⁸,Pedersen Thomas Bondo¹⁹,Peng Daoling²⁰,Plasser Felix¹³,Pritchard Ben³,Reiher Markus²¹,Rivalta Ivan¹⁰,Schapiro Igor¹⁸²²,Segarra‐Martí Javier²,Stenrup Michael¹⁷,Truhlar Donald G.⁴,Ungur Liviu⁵,Valentini Alessio⁹¹⁶,Vancoillie Steven¹⁴,Veryazov Valera¹⁴,Vysotskiy Victor P.¹⁴,Weingart Oliver²³,Zapata Felipe⁹,Lindh Roland¹⁷

Affiliation:

1. Department of Chemistry – ÅngströmThe Theoretical Chemistry Programme, Uppsala UniversityBox 518Uppsala751 20 Sweden

2. Dipartimento di Chimica “G. Ciamician”Università di Bolognavia Selmi 2, IT‐40126Bologna Italy

3. Department of ChemistryUniversity at Buffalo, State University of New YorkBuffalo New York14260‐3000 USA

4. Department of ChemistrySupercomputing Institute, and Chemical Theory Center, University of MinnesotaMinneapolis Minnesota55455‐0431 USA

5. Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and ChemistryKatholieke Universiteit Leuven Celestijnenlaan200F3001 Belgium

6. Department of ChemistryCopenhagen University, Universitetsparken 5Copenhagen Ø2100 Denmark

7. Uppsala Center for Computational Chemistry — UC₃, Uppsala UniversityBox 518Uppsala751 20 Sweden

8. Université d'Aix‐Marseille, CNRS, Institut de Chimie RadicalaireCampus Étoile/Saint‐Jérôme Case 521, Avenue Esc. Normandie NiemenMarseille Cedex 2013397 France

9. Unidad Docente de Química Física, Universidad de Alcalá, E‐28871 Alcalá de HenaresMadrid Spain

10. Université de Lyon, CNRS, École Normale Supérieure de Lyon46 Allée d'ItalieLyon Cedex 07F‐69364 France

11. Max Planck Institut für FestkörperforschungHeisenbergstraße 1Stuttgart70569 Germany

12. Department of Chemistry and BiochemistryTexas Tech University, Memorial Circle and Boston, Lubbock Texas79409‐1061 USA

13. Institute for Theoretical Chemistry, University of ViennaWähringerstraße 17ViennaA‐1090 Austria

14. Department of Theoretical ChemistryLund University, Chemical CenterP.O.B 124 S‐221 00Lund Sweden

15. Jülich Supercomputing Centre (JSC)Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS)Wilhelm‐Johnen‐StraßeJülich52425 Germany

16. Department of Biotechnology, Chemistry and PharmacyUniversity of Sienavia Aldo Moro 2Siena53100 Italy

17. Chemistry DepartmentBowling Green State University141 Overman HallBowling Green Ohio43403 USA

18. Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIEUniversité de Strasbourg, CNRS UMR 750423 Rue du LoessStrasbourg67034 France

19. Centre for Theoretical and Computational Chemistry, Department of ChemistryUniversity of OsloP.O. Box 1033 BlindernOslo0315 Norway

20. College of Chemistry and EnvironmentSouth China Normal UniversityGuangzhou510006 China

21. ETH Zurich, Laboratorium für Physikalische ChemieVladimir‐Prelog‐Weg 2ZurichCH‐8093 Switzerland

22. Fritz Haber Center for Molecular DynamicsInstitute of Chemistry, The Hebrew University of JerusalemJerusalem91904 Israel

23. Institut für Theoretische Chemie und Computerchemie, Heinrich‐Heine‐Universität DüsseldorfUniversitätsstraße 1Düsseldorf40225 Germany

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24221

Reference201 articles.

1. MOLCAS 7: The Next Generation

2. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

3. The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

4. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

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