Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals
A novel implementation of the two-component spin-orbit (SO) coupled-cluster singles and
doubles (CCSD) method and the CCSD augmented with the perturbative inclusion of triple
excitations [CCSD (T)] method using mean-field SO integrals is reported. The new
formulation of SO-CCSD (T) features an atomic-orbital-based algorithm for the particle-
particle ladder term in the CCSD equation, which not only removes the computational
bottleneck associated with the large molecular-orbital integral file but also accelerates the …
doubles (CCSD) method and the CCSD augmented with the perturbative inclusion of triple
excitations [CCSD (T)] method using mean-field SO integrals is reported. The new
formulation of SO-CCSD (T) features an atomic-orbital-based algorithm for the particle-
particle ladder term in the CCSD equation, which not only removes the computational
bottleneck associated with the large molecular-orbital integral file but also accelerates the …
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