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MOLCAS: a program package for computational chemistry
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
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2003 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 28, no 2, 222-239 p.Article in journal (Refereed) Published
Abstract [en]

The program system MOLCAS is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase. It contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states. A macromolecular environment can be modeled by a combination of quantum chemistry and molecular mechanics. It is further possible to describe a crystalline material using model potentials. Solvent effects can be treated using continuum models or by combining quantum chemical calculations with molecular dynamics or Monte-Carlo simulations. MOLCAS is especially adapted to treat systems with a complex electronic structure, where the simplest quantum chemical models do not work. These features together with the inclusion of relativistic effects makes it possible to treat with good accuracy systems including atoms from the entire periodic system. MOLCAS has effective methods for geometry optimization of equilibria, transition states, conical intersections, etc. This facilitates studies of excited state energy surfaces, spectroscopy, and photochemical processes.

Place, publisher, year, edition, pages
2003. Vol. 28, no 2, 222-239 p.
Keyword [en]
MOLCAS, computational chemistry, wave functions, molecular structure, spectroscopy
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143910DOI: 10.1016/S0927-0256(03)00109-5OAI: oai:DiVA.org:uu-143910DiVA: diva2:394375
Note
Symposium on Software Development for Process and Materials Disign, MOSCOW, RUSSIA, SEP 15-16, 2002Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2017-12-11Bibliographically approved

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Lindh, Roland

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