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Journal articles

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante ¹ Jochen Autschbach ² Alberto Baiardi ³ Stefano Battaglia ⁴ Veniamin Borin ⁵ Liviu Chibotaru ⁶ Irene Conti ⁷ Luca de Vico ⁸ Mickaël Delcey ⁹ Ignacio Fdez. Galván ¹⁰ Nicolas Ferré ¹¹ Leon Freitag ¹² Marco Garavelli ¹³ Xuejun Gong ¹⁴ Stefan Knecht ¹⁵ Ernst Larsson ¹⁶ Roland Lindh ¹⁷ Marcus Lundberg ⁹ Per Åke Malmqvist ¹⁸ Artur Nenov ¹³ Jesper Norell ¹⁹ Michael Odelius ²⁰ Massimo Olivucci ²¹ Thomas G. Pedersen ²² Laura Pedraza-González ⁸ Quan Phung ²³ Kristine Pierloot ²⁴ Markus Reiher ¹⁵ Igor Schapiro ²⁵ Javier Segarra-Martí ²⁶ Francesco Segatta ²⁷ Luis Seijo ²⁸ Saumik Sen ⁵ Dumitru-Claudiu Sergentu ² Christopher Stein ³ Liviu Ungur ²⁹ Morgane Vacher ³⁰ Alessio Valentini ³¹ Valera Veryazov ¹⁶

1 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials

2 SUNY Buffalo - University at Buffalo [SUNY]

3 LPC - Laboratory of Physical Chemistry [ETH Zürich]

4 LCPQ - Laboratoire de Chimie et Physique Quantiques

5 HUJ - The Hebrew University of Jerusalem

6 INPAC - Institute for Nanoscale Physics and Chemistry

7 Dipartimento di Chimica Industriale "Toso Montanari", ALMA MATER STUDIORUM-Universitàdi Bologna

8 UNISI - Università degli Studi di Siena = University of Siena

9 Uppsala University

10 Angström Laboratory

11 ICR - Institut de Chimie Radicalaire

12 University of Vienna [Vienna]

13 Dipartimento di Chimica "G. Ciamician"

14 NUS - National University of Singapore

15 ETH-LPC - Laboratorium für Physikalische Chemie

16 Lund University [Lund]

17 Department of Chemistry-Angstrom, the Theoretical Chemistry Programme

18 Division of Theoretical Chemistry,

19 ALBANOVA - AlbaNova University Center

20 Department of Physics [Stockholm]

21 Dipartimento di Chimica

22 Department of Biochemistry and Molecular Biology

23 Nagoya University

24 KU Leuven - Catholic University of Leuven - Katholieke Universiteit Leuven

25 BGSU - Bowling Green State University

26 LC - Laboratoire de Chimie - UMR5182

27 UNIBO - Alma Mater Studiorum Università di Bologna [Bologna]

28 ICMM - Instituto de Ciencia de Materiales de Madrid

29 Division of Quantum and Chemistry

30 Department of Chemistry [Imperial College London]

31 Dipartimento di Produzioni Animali

Abstract : [Open]Molcas is an ab initio electronic structure program providing large set of computational methods from Hartree-Fock and Density Functional Theory to various implementations of Multiconfigurational Theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

Keywords : Quantum mechanical/molecular mechanical calculations Potential energy surfaces Computer software Density matrix renormalization group Molecular dynamics Computational methods Excitation energies X-ray absorption spectroscopy Quantum chemistry CASPT2 versus density functional theory

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

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https://hal-amu.archives-ouvertes.fr/hal-02814121
Contributor : Nicolas Ferré Connect in order to contact the contributor
Submitted on : Saturday, June 6, 2020 - 11:52:44 AM
Last modification on : Monday, July 4, 2022 - 8:55:25 AM