liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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
Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
Heidelberg University, Germany.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
Heidelberg University, Germany.
2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 8, 084102- p.Article in journal (Refereed) Published
Abstract [en]

For the calculation of adiabatic singlet-triplet gaps (STG) in diradicaloid systems the spin-flip (SF) variant of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator in third order perturbation theory (SF-ADC(3)) has been applied. Due to the methodology of the SF approach the singlet and triplet states are treated on an equal footing since they are part of the same determinant subspace. This leads to a systematically more accurate description of, e.g., diradicaloid systems than with the corresponding non-SF single-reference methods. Furthermore, using analytical excited state gradients at ADC(3) level, geometry optimizations of the singlet and triplet states were performed leading to a fully consistent description of the systems, leading to only small errors in the calculated STGs ranging between 0.6 and 2.4 kcal/mol with respect to experimental references. Published by AIP Publishing.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2016. Vol. 145, no 8, 084102- p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-132228DOI: 10.1063/1.4961298ISI: 000383875500005PubMedID: 27586899OAI: oai:DiVA.org:liu-132228DiVA: diva2:1039773
Note

Funding Agencies|Heidelberg Graduate School "Mathematical and Computational Methods for the Sciences" [GSC 220]

Available from: 2016-10-25 Created: 2016-10-21 Last updated: 2016-10-25

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Rehn, Dirk
By organisation
Department of Physics, Chemistry and BiologyFaculty of Science & Engineering
In the same journal
Journal of Chemical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 5 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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