Modern quantum chemistry with [Open]Molcas
(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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https://lup.lub.lu.se/record/0e54328e-50b6-49b1-a537-704967f94de9
- author
- organization
- publishing date
- 2020
- 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
-
- pmid:32505150
- scopus:85086052318
- 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
- 2024-09-20 01:01:20
@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}}, }