Modern quantum chemistry with [Open]Molcas
Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; De Vico, Luca; Delcey, Mickael; Galvan, Ignacio Fdez.; Ferre, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per Ake; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas B.; Pedraza-Gonzalez, Laura; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Marti, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera
2020
Abstract
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a 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.
Details
Title
Modern quantum chemistry with [Open]Molcas
Author(s)
Aquilante, Francesco ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ; Delcey, Mickael ; Galvan, Ignacio Fdez. ; Ferre, Nicolas ; Freitag, Leon ; Garavelli, Marco ; Gong, Xuejun ; Knecht, Stefan ; Larsson, Ernst D. ; Lindh, Roland ; Lundberg, Marcus ; Malmqvist, Per Ake ; Nenov, Artur ; Norell, Jesper ; Odelius, Michael ; Olivucci, Massimo ; Pedersen, Thomas B. ; Pedraza-Gonzalez, Laura ; Phung, Quan M. ; Pierloot, Kristine ; Reiher, Markus ; Schapiro, Igor ; Segarra-Marti, Javier ; Segatta, Francesco ; Seijo, Luis ; Sen, Saumik ; Sergentu, Dumitru-Claudiu ; Stein, Christopher J. ; Ungur, Liviu ; Vacher, Morgane ; Valentini, Alessio ; Veryazov, Valera
Published in
Journal Of Chemical Physics
Volume
152
Issue
21
Pages
214117
Date
2020-06-07
Publisher
Melville, AMER INST PHYSICS
ISSN
0021-9606
1089-7690
1089-7690
Keywords
Other identifier(s)
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Laboratories
THEOS
Record Appears in
Scientific production and competences > STI - School of Engineering > IMX - Institute of Materials > THEOS - Laboratory of theory and simulation of materials
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Record creation date
2020-07-04