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Modern quantum chemistry with [Open]Molcas

Aquilante, Francesco LU ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca LU ; Delcey, Mickaël LU and Fdez Galván, Ignacio , et al. (2020) In The Journal of chemical physics 152(21).
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.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of chemical physics
volume
152
issue
21
article number
214117
publisher
American Institute of Physics (AIP)
external identifiers
  • scopus:85086052318
  • pmid:32505150
ISSN
0021-9606
DOI
10.1063/5.0004835
language
English
LU publication?
yes
id
0e54328e-50b6-49b1-a537-704967f94de9
date added to LUP
2020-07-03 09:47:42
date last changed
2024-06-13 19:15:40
@article{0e54328e-50b6-49b1-a537-704967f94de9,
  abstract     = {{<p>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.</p>}},
  author       = {{Aquilante, Francesco and Autschbach, Jochen and Baiardi, Alberto and Battaglia, Stefano and Borin, Veniamin A. and Chibotaru, Liviu F. and Conti, Irene and De Vico, Luca and Delcey, Mickaël and Fdez Galván, Ignacio and Ferré, Nicolas and Freitag, Leon and Garavelli, Marco and Gong, Xuejun and Knecht, Stefan and Larsson, Ernst D. and Lindh, Roland and Lundberg, Marcus and Malmqvist, Per Åke and Nenov, Artur and Norell, Jesper and Odelius, Michael and Olivucci, Massimo and Pedersen, Thomas B. and Pedraza-González, Laura and Phung, Quan M. and Pierloot, Kristine and Reiher, Markus and Schapiro, Igor and Segarra-Martí, Javier and Segatta, Francesco and Seijo, Luis and Sen, Saumik and Sergentu, Dumitru Claudiu and Stein, Christopher J. and Ungur, Liviu and Vacher, Morgane and Valentini, Alessio and Veryazov, Valera}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  number       = {{21}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{The Journal of chemical physics}},
  title        = {{Modern quantum chemistry with [Open]Molcas}},
  url          = {{http://dx.doi.org/10.1063/5.0004835}},
  doi          = {{10.1063/5.0004835}},
  volume       = {{152}},
  year         = {{2020}},
}