Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
The extended second order algebraic-diagrammatic construction (ADC(2)-x) scheme for the polarization operator in combination with core-valence separation (CVS) approximation is well known to be a powerful quantum chemical method for the calculation of core-excited states and the description of X-ray...
Gespeichert in:
| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
3 June 2015
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| In: |
The journal of chemical physics
Year: 2015, Jahrgang: 142, Heft: 21 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4921841 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4921841 Verlag, Volltext: http://aip.scitation.org/doi/full/10.1063/1.4921841 
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| Verfasserangaben: | Jan Wenzel, Andre Holzer, Michael Wormit, Andreas Dreuw |
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| 520 | |a The extended second order algebraic-diagrammatic construction (ADC(2)-x) scheme for the polarization operator in combination with core-valence separation (CVS) approximation is well known to be a powerful quantum chemical method for the calculation of core-excited states and the description of X-ray absorption spectra. For the first time, the implementation and results of the third order approach CVS-ADC(3) are reported. Therefore, the CVS approximation has been applied to the ADC(3) working equations and the resulting terms have been implemented efficiently in the adcman program. | ||
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