| Autor: |
Hillers-Bendtsen, Andreas Erbs, Høyer, Nicolai Machholdt, Kjeldal, Frederik Ørsted, Mikkelsen, Kurt V., Olsen, Jeppe, Jørgensen, Poul |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 7/14/2022, Vol. 157 Issue 2, p1-33, 33p |
| Abstrakt: |
We have extended cluster perturbation (CP) theory to comprehend the calculation of first order properties (FOPs). We have determined CP FOP series where FOPs are determined as a first energy derivative and also where the FOPs are determined as a generalized expectation value of the external perturbation operator over the coupled cluster state and its biorthonormal multiplier state. For S(D) orbital excitation spaces, we find that the CP series for FOPs that are determined as a first derivative, in general, in second order have errors of a few percent in the singles and doubles correlation contribution relative to the targeted coupled cluster (CC) results. For a SD(T) orbital excitation space, we find that the CP series for FOPs determined as a generalized expectation value in second order have errors of about ten percent in the triples correlation contribution relative to the targeted CC results. These second order models, therefore, constitute viable alternatives for determining high quality FOPs. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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