Advanced

Molcas: a program package for computational chemistry.

Karlström, Gunnar LU ; Lindh, Roland LU ; Malmqvist, Per-Åke LU ; Roos, Björn LU ; Ryde, Ulf LU ; Veryazov, Valera LU ; Widmark, Per-Olof LU ; Cossi, M; Schimmelpfennig, B and Neogrady, P, et al. (2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239
Abstract
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
, et al. (More)
(Less)
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Spectroscopy, Molecular structure, Wave functions, MOLCAS, Computational chemistry
in
Computational Materials Science
volume
28
issue
2
pages
222 - 239
publisher
Elsevier
conference name
Symposium on Software Development for Process and Materials Disign
external identifiers
  • wos:000186360000012
  • scopus:0141991885
ISSN
0927-0256
DOI
10.1016/S0927-0256(03)00109-5
language
English
LU publication?
yes
id
192dac47-4d26-421e-b5fd-2e208348a25a (old id 128742)
date added to LUP
2007-07-17 11:26:56
date last changed
2017-08-13 05:04:02
@article{192dac47-4d26-421e-b5fd-2e208348a25a,
  abstract     = {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.<br/><br>
<br/><br>
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.},
  author       = {Karlström, Gunnar and Lindh, Roland and Malmqvist, Per-Åke and Roos, Björn and Ryde, Ulf and Veryazov, Valera and Widmark, Per-Olof and Cossi, M and Schimmelpfennig, B and Neogrady, P and Seijo, L},
  issn         = {0927-0256},
  keyword      = {Spectroscopy,Molecular structure,Wave functions,MOLCAS,Computational chemistry},
  language     = {eng},
  number       = {2},
  pages        = {222--239},
  publisher    = {Elsevier},
  series       = {Computational Materials Science},
  title        = {Molcas: a program package for computational chemistry.},
  url          = {http://dx.doi.org/10.1016/S0927-0256(03)00109-5},
  volume       = {28},
  year         = {2003},
}