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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, IT-40126 Bologna, Italy..
SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA..
Univ Minnesota, Inst Supercomp, Dept Chem, Minneapolis, MN 55455 USA.;Univ Minnesota, Chem Theory Ctr, Minneapolis, MN 55455 USA..
Katholieke Univ Leuven, Div Quantum & Phys Chem, Celestijnenlaan 200F, B-3001 Heverlee, Belgium.;Katholieke Univ Leuven, INPAC, Inst Nanoscale Phys & Chem, Celestijnenlaan 200F, B-3001 Heverlee, Belgium..
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2016 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 37, no 5, 506-541 p.Article in journal (Refereed) Published
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Abstract [en]

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.

Place, publisher, year, edition, pages
2016. Vol. 37, no 5, 506-541 p.
Keyword [en]
electron correlation, gradients, molecular dynamics, parallelization, relativistic
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-279555DOI: 10.1002/jcc.24221ISI: 000369176900005PubMedID: 26561362OAI: oai:DiVA.org:uu-279555DiVA: diva2:908450
Funder
EU, European Research Council, 291198Swedish Research CouncileSSENCE - An eScience CollaborationSwedish National Infrastructure for Computing (SNIC)Swedish Research Council, 2012-3910
Available from: 2016-03-02 Created: 2016-03-02 Last updated: 2017-11-30Bibliographically approved

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Fernández Galván, IgnacioPlasser, FelixLindh, Roland

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