uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
2012 (English)In: Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, Vol. 2, no 4, 585-603 p.Article, review/survey (Refereed) Published
Abstract [en]

Rooted in the very fundamental aspects of many chemical phenomena, and for the majority of photochemistry, is the onset of strongly interacting electronic configurations. To describe this challenging regime of strong electron correlation, an extraordinary effort has been put forward by a young generation of scientists in the development of theories 'beyond' standard wave function and density functional models. Despite their encouraging results, a twenty-and-more-year old approach still stands as the gold standard for these problems: multiconfiguration second-order perturbation theory based on complete active space reference wave function (CASSCF/CASPT2). We will present here a brief overview of the CASSCF/CASPT2 computational protocol, and of its role in our understanding of chemical and photochemical processes.

Place, publisher, year, edition, pages
2012. Vol. 2, no 4, 585-603 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-178187DOI: 10.1002/wcms.97ISI: 000305393700006OAI: oai:DiVA.org:uu-178187DiVA: diva2:542283
Available from: 2012-07-31 Created: 2012-07-30 Last updated: 2015-01-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Roca-Sanjuan, DanielAquilante, FrancescoLindh, Roland

Search in DiVA

By author/editor
Roca-Sanjuan, DanielAquilante, FrancescoLindh, Roland
By organisation
Theoretical Chemistry
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 794 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf