Abstract
We report on the performance of the explicitly correlated second order perturbation theory with frozen Gaussian-type geminals. Components in the Hylleraas energy functional are analyzed using the ansatz based on the s and p-wave cusp conditions for singlet and triplet pairs. It is shown that calculated correlation energies are improved substantially by the introduction of the frozen geminals.
Keywords
- Correlation Energy
- Virial Theorem
- Order Perturbation Theory
- Occupied Orbital
- Triplet Pair
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Ten-no, S. (2003). Explicitly Correlated Second Order Perturbation Theory with Frozen Gaussian-Type Geminals. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J.J., Zomaya, A.Y. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2660. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44864-0_16
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DOI: https://doi.org/10.1007/3-540-44864-0_16
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