Chemical applications carried out by local pair natural orbital based coupled-cluster methods

Chemical applications carried out by local pair natural orbital based coupled-cluster methods.

The scope of this review is to provide a brief overview of the chemical applications carried out by local pair natural orbital coupled-electron pair and coupled-cluster methods. Benchmark tests reveal that these methods reproduce, with excellent accuracy, their canonical counterparts. At the same time, the speed up achieved by exploiting the locality of the electron correlation permits us to ta...

Pair extended coupled cluster doubles.

The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which break these pairs are permitted, can in many cases provide an accurate account of strong correlations, albeit at combinatorial computational cost. Recently, th...

Local Correlation Calculations Using Standard and Renormalized Coupled - Cluster Methods

Submitted for the MAR09 Meeting of The American Physical Society Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods PIOTR PIECUCH, WEI LI, JEFFREY GOUR, Department of Chemistry, Michigan State University — Local correlation variants of the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and non-iterative tripl...

Cofiniteness of Local Cohomlogy Based on a Non–Closed Support Defined by a Pair of Ideals

The orbital-specific-virtual local coupled cluster singles and doubles method.

We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. [J. Yang, Y. Kurashige, F. R. Manby and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011)], to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCS...