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research article
Modern quantum chemistry with [Open]Molcas
June 7, 2020
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.
Type
research article
Web of Science ID
WOS:000540678200009
Authors
•
Autschbach, Jochen
•
Baiardi, Alberto
•
Battaglia, Stefano
•
Borin, Veniamin A.
•
Chibotaru, Liviu F.
•
Conti, Irene
•
De Vico, Luca
•
Delcey, Mickael
•
Galvan, Ignacio Fdez.
Publication date
2020-06-07
Publisher
Published in
Volume
152
Issue
21
Article Number
214117
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
July 4, 2020
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