Software News and Update MOLCAS 7: The Next Generation

0353862 - ÚOCHB 2011 RIV US eng J - Journal Article
Aquilante, F. - De Vico, L. - Ferré, N. - Ghigo, G. - Malmqvist, P. A. - Neogrady, P. - Pedersen, T. B. - Pitoňák, Michal - Reiher, M. - Roos, B. O. - Serrano-Andrés, L. - Urban, M. - Veryazov, V. - Lindh, R.
Software News and Update MOLCAS 7: The Next Generation.
Journal of Computational Chemistry. Roč. 31, č. 1 (2010), s. 224-247. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : MOLCAS * Cholesky decomposition * coupled cluster
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.050, year: 2010

Some of the new features of the MOLCAS package version 7 are presented inthis report. In particular, the Cholesky decomposition applied to some quantum chemical methods is described. The article describes how the method is implemented for most known wave functions models, from the self-consistent field theory up to coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field method in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis and Douglas-Kroll-Hess transformation for relativistic calculations are described and associated unique properties are demonstrated. The ElectroStatic Potential Fitted scheme, a version of a QM/MM hybrid method is implemented and discussed. Finally, the report discusses the use of the MOLCAS for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in association with such studies.
Permanent Link: http://hdl.handle.net/11104/0192990