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Per-Åke Malmqvist

Senior lecturer

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Molcas: a program package for computational chemistry.

Author

  • Gunnar Karlström
  • Roland Lindh
  • Per-Åke Malmqvist
  • Björn Roos
  • Ulf Ryde
  • Valera Veryazov
  • Per-Olof Widmark
  • M Cossi
  • B Schimmelpfennig
  • P Neogrady
  • L Seijo
Show all

Summary, in English

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.

Department/s

  • Computational Chemistry

Publishing year

2003

Language

English

Pages

222-239

Publication/Series

Computational Materials Science

Volume

28

Issue

2

Document type

Journal article

Publisher

Elsevier

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • Spectroscopy
  • Molecular structure
  • Wave functions
  • MOLCAS
  • Computational chemistry

Conference name

Symposium on Software Development for Process and Materials Disign

Conference date

2002-09-15 - 2002-09-16

Conference place

Moscow, Russian Federation

Status

Published

ISBN/ISSN/Other

  • ISSN: 0927-0256