Molcas: a program package for computational chemistry.
(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:
https://lup.lub.lu.se/record/128742
- author
- organization
- publishing date
- 2003
- 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
- conference location
- Moscow, Russian Federation
- conference dates
- 2002-09-15 - 2002-09-16
- external identifiers
-
- wos:000186360000012
- scopus:0141991885
- ISSN
- 0927-0256
- DOI
- 10.1016/S0927-0256(03)00109-5
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 192dac47-4d26-421e-b5fd-2e208348a25a (old id 128742)
- date added to LUP
- 2016-04-01 15:51:58
- date last changed
- 2023-04-07 08:07:10
@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}}, keywords = {{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}}, doi = {{10.1016/S0927-0256(03)00109-5}}, volume = {{28}}, year = {{2003}}, }