Gradient theory applied to the Brueckner doubles method

Publisher Website
Google Scholar
Abstract
The Brueckner doubles variant of coupled cluster theory has recently been reintroduced by the authors. The use of Brueckner orbitals means that the governing equations for T̂2 take a particularly simple form. Here we give the details for the evaluation of the gradient of the Brueckner doubles energy for (a) the unrestricted spin–orbital formalism and (b) the closed-shell restricted formalism. Applications are presented for H2O, NH3, CH4, H2CO, C2H2, HCN, and CO2 and comparisons are made with the Hartree–Fock, second order Mo/ller–Plesset and quadratic configuration interaction models and with experiment.

This publication has 41 references indexed in Scilit: