Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
Year: 2004
Type: article
Abstract: A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is proposed and applied to explicitly correlated second order Møller-Plesset perturbation theory calculations. It is shown that the generator in conjunction with frozen geminals improves the convergence of correlation energy without introducing any variational parameters in explicitly correlated functions. A new scheme for three-electron integrals based on numerical quadratures is also illustrated. The method is tested for the convergence of reaction enthalpies with various basis sets.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1757439
Author: Seiichiro Ten-no
Institution: Nagoya University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2068320807