Communication: Explicitly correlated four-component relativistic second-order Møller-Plesset perturbation theory.

J Chem Phys

Graduate School of System Informatics, Department of Computational Sciences, Kobe University, Nada-ku, Kobe 657-8501, Japan.

Published: October 2012

We propose explicitly correlated Ansatz for four-component relativistic methods within the framework of the no-pair approximation. Kinetically balanced geminal basis is derived to satisfy the cusp conditions in the non-relativistic limit based on the Lévy-Leblend-like equation. Relativistic variants of strong-orthogonality projection operator (Ansätze 2α and 2β) suitable for practical calculations are introduced by exploiting the orthogonal complement of the large-component basis. A pilot implementation is performed for the second order Møller-Plesset perturbation theory.

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.4757415DOI Listing

Publication Analysis

Top Keywords

explicitly correlated
8
four-component relativistic
8
møller-plesset perturbation
8
perturbation theory
8
communication explicitly
4
correlated four-component
4
relativistic second-order
4
second-order møller-plesset
4
theory propose
4
propose explicitly
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!