Abstract
The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.
Highlights
Calculation of dispersion energy between atoms or molecules is a long-standing problem of quantum chemistry
We presented our approach to generalized valence bond (GVB)-based correction methods in Ref. [32]: an MR extension of ring CCD (rCCD), formulated in the internally contracted MR-coupled cluster (CC) framework of Mukherjee et al [33]
A recently proposed GVB-rCCD method built with dressed vertices (20) and (21) has been investigated concerning the calculation of dispersion interactions of noble gas dimers
Summary
Calculation of dispersion energy between atoms or molecules is a long-standing problem of quantum chemistry. Theoretical Chemistry Accounts (2020) 139:150 results, but not all of them lead to a correct expression for the dispersion coefficient [2, 7] Another way to include higher-order diagrams in the energy is through coupled cluster (CC) [8, 9]. It is still interesting to investigate the performance of multi-reference (MR) methods (developed to give reasonable results for strongly correlated systems) when it comes to calculating weak interactions. This is the purpose of the present study.
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