Please use this identifier to cite or link to this item:
Title: Modern quantum chemistry with [open]molcas
Authors: Aquilante, F
Autschbach, J
Baiardi, A
Battaglia, S
Borin, VA
Chibotaru, LF
Conti, I
De Vico, L
Delcey, M
Galván, IF
Ferré, N
Freitag, L
Garavelli, M
Gong, X
Knecht, S
Larsson, ED
Lindh, R
Lundberg, M
Malmqvist, PÅ
Nenov, A
Norell, J
Odelius, M
Olivucci, M
Pedersen, TB
Pedraza-González, L
Phung, QM
Pierloot, K
Reiher, M
Schapiro, I
Segarra-Martí, J
Segatta, F
Seijo, L
Sen, S
Sergentu, DC
Stein, CJ
Ungur, L 
Vacher, M
Valentini, A
Veryazov, V
Issue Date: 7-Jun-2020
Publisher: AIP Publishing
Citation: Aquilante, F, Autschbach, J, Baiardi, A, Battaglia, S, Borin, VA, Chibotaru, LF, Conti, I, De Vico, L, Delcey, M, Galván, IF, Ferré, N, Freitag, L, Garavelli, M, Gong, X, Knecht, S, Larsson, ED, Lindh, R, Lundberg, M, Malmqvist, PÅ, Nenov, A, Norell, J, Odelius, M, Olivucci, M, Pedersen, TB, Pedraza-González, L, Phung, QM, Pierloot, K, Reiher, M, Schapiro, I, Segarra-Martí, J, Segatta, F, Seijo, L, Sen, S, Sergentu, DC, Stein, CJ, Ungur, L, Vacher, M, Valentini, A, Veryazov, V (2020-06-07). Modern quantum chemistry with [open]molcas. Journal of Chemical Physics 152 (21) : 214117-. ScholarBank@NUS Repository.
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.
Source Title: Journal of Chemical Physics
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0004835
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
OpenMolcas_JCP_2020.pdfPublished version4.02 MBAdobe PDF


OpenMolcas_JCP_2020_ESI.pdfSupporting information15.47 MBAdobe PDF



Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.