Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order
With the concept of scaled-opposite-spin (SOS), a pragmatic semi-empirical approximation has been introduced to the extended algebraic diagrammatic construction scheme of second order (ADC(2)-x) that leads to a significant saving in computational effort. The parameters included were fitted with resp...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
25 January 2013
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| In: |
The journal of chemical physics
Year: 2013, Jahrgang: 138, Heft: 4 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4776675 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4776675
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| Verfasserangaben: | Caroline M. Krauter, Markus Pernpointner, and Andreas Dreuw |
| Zusammenfassung: | With the concept of scaled-opposite-spin (SOS), a pragmatic semi-empirical approximation has been introduced to the extended algebraic diagrammatic construction scheme of second order (ADC(2)-x) that leads to a significant saving in computational effort. The parameters included were fitted with respect to a benchmark set of electronically excited states in standard organic molecules that include some doubly-excited states, as well. |
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| Beschreibung: | Gesehen am 15.12.2017 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4776675 |