| Autor: |
Starcke, Jan Hendrik, Wormit, Michael, Dreuw, Andreas |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/14/2009, Vol. 130 Issue 2, p024104, 10p, 3 Diagrams, 5 Charts |
| Abstrakt: |
An unrestricted version of the algebraic diagrammatic construction (ADC) scheme of the polarization propagator in second order perturbation theory [UADC(2)] is derived via the intermediate state representation. The accuracy of the extended UADC(2)-x approach is evaluated by comparison of computed excitation energies of 11 medium-sized radicals with their corresponding experimental literature values and with excitation energies computed at equation-of-motion-CCSD (coupled clusters singles and doubles) level of theory. Overall, our numerical tests show that UADC(2)-x exhibits an averaged mean deviation in the excitation energies of only 0.3–0.4 eV compared to experimental gas phase data. It provides thus an alternative to coupled-cluster based approaches for the calculation of excited states of medium-sized open-shell molecules. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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