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 (7) , Luis Seijo (27) , Saumik Sen (5) , Dumitru-Claudiu Sergentu (2) , Christopher Stein (3) , Liviu Ungur (28) , Morgane Vacher (29) , Alessio Valentini (30) , 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 Department of Chemistry, Uppsala University, Uppsala 75120, Sweden
5 HUJ - The Hebrew University of Jerusalem
6 INPAC - Institute for Nanoscale Physics and Chemistry
7 UNIBO - Alma Mater Studiorum Università di Bologna = University of 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 Skane University Hospital [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 ICMM - Instituto de Ciencia de Materiales de Madrid
28 Division of Quantum and Chemistry
29 Department of Chemistry [Imperial College London]
30 Dipartimento di Produzioni Animali

[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.

Mots clés: 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

Domaines: Chimie théorique et/ou physique

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin Borin, et al.. Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩. ⟨hal-02814121⟩