| Autor: |
Szabados, &Aagrave;gnes, Rolik, Zoltán, Tóth, Gábor, Surján, Péter R. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/15/2005, Vol. 122 Issue 11, p114104, 12p, 5 Charts, 5 Graphs |
| Abstrakt: |
A modified version of a previously elaborated multiconfiguration perturbation theory (MCPT) [Rolik et al. J. Chem. Phys. 119, 1922 (2003)] is presented. In the modified formulation size consistency is ensured at second order in energy, by omitting projectors from the zero order Hamiltonian operator. This MCPT formulation is abbreviated as SC2-MCPT (size consistent at second order). To ensure proper separability, we also require that energy denominators are constructed as differences of some one-particle energies. A similar choice for energy denominators also renders the well-known multireference Mo\ller–Plesset (MRMP) energy size consistent at second order. The same thing applies to the related multireference perturbation theory by Witek, Nakano, and Hirao. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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