Please use this identifier to cite or link to this item: https://doi.org/10.1002/jcc.24221
Title: Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Authors: Aquilante, Francesco
Autschbach, Jochen
Carlson, Rebecca K
Chibotaru, Liviu F
Delcey, Mickael G
De Vico, Luca
Galvan, Ignacio Fdez
Ferre, Nicolas
Frutos, Luis Manuel
Gagliardi, Laura
Garavelli, Marco
Giussani, Angelo
Hoyer, Chad E
Li Manni, Giovanni
Lischka, Hans
Ma, Dongxia
Malmqvist, Per Ake
Mueller, Thomas 
Nenov, Artur
Olivucci, Massimo
Pedersen, Thomas Bondo
Peng, Daoling
Plasser, Felix
Pritchard, Ben
Reiher, Markus
Rivalta, Ivan
Schapiro, Igor
Segarra-Marti, Javier
Stenrup, Michael
Truhlar, Donald G
Ungur, Liviu 
Valentini, Alessio
Vancoillie, Steven
Veryazov, Valera
Vysotskiy, Victor P
Weingart, Oliver
Zapata, Felipe
Lindh, Roland
Keywords: Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
electron correlation
gradients
molecular dynamics
parallelization
relativistic
2ND-ORDER PERTURBATION-THEORY
DENSITY-FUNCTIONAL THEORY
AUXILIARY BASIS-SETS
2-DIMENSIONAL ELECTRONIC SPECTROSCOPY
DIRECT CONFIGURATION-INTERACTION
CONSISTENT-FIELD METHOD
MULTIPLE ACTIVE SPACES
AB-INITIO SIMULATIONS
SINGLE-ION MAGNET
MOLECULAR-DYNAMICS
Issue Date: 15-Feb-2016
Publisher: WILEY
Citation: Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K, Chibotaru, Liviu F, Delcey, Mickael G, De Vico, Luca, Galvan, Ignacio Fdez, Ferre, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E, Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Ake, Mueller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Marti, Javier, Stenrup, Michael, Truhlar, Donald G, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P, Weingart, Oliver, Zapata, Felipe, Lindh, Roland (2016-02-15). Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. JOURNAL OF COMPUTATIONAL CHEMISTRY 37 (5) : 506-541. ScholarBank@NUS Repository. https://doi.org/10.1002/jcc.24221
Abstract: In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.
Source Title: JOURNAL OF COMPUTATIONAL CHEMISTRY
URI: https://scholarbank.nus.edu.sg/handle/10635/228727
ISSN: 0192-8651
1096-987X
DOI: 10.1002/jcc.24221
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