A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals

Abstract

A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large symmetric systems. It fully exploits Abelian point-group symmetry and the use of the Cholesky decomposition of the two-electron repulsion integrals. In accordance with modern CCSD algorithms, we propose two alternative strategies for the computation of the so-called particle–particle ladder term. The code is driven toward the optimal choice depending on the available hardware resources. As a large-scale application, we computed the frozen-core correlation energy of buckminsterfullerene (C60) with a polarized valence triple-zeta basis set (240 correlated electrons in 1740 orbitals).