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.
Aquilante, F., Autschbach, J., Baiardi, A., Battaglia, S., Borin, V.A., Chibotaru, L.F., et al. (2020). Modern quantum chemistry with [Open]Molcas. THE JOURNAL OF CHEMICAL PHYSICS, 152(21) [10.1063/5.0004835].
Modern quantum chemistry with [Open]Molcas
De Vico, Luca;Olivucci, Massimo;
2020-01-01
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.
| File | Dimensione | Formato | |
|---|---|---|---|
|
5.0004835.pdf
accesso aperto
Descrizione: Articolo
Tipologia:
PDF editoriale
Licenza:
Creative commons
Dimensione
4.02 MB
Formato
Adobe PDF
|
4.02 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
https://hdl.handle.net/11365/1110656