Different results between using DFT and SCF reference WF in TCE CCSD(T)

Click here for full thread

Clicked A Few Times

5:33:58 PM PDT - Wed, Sep 24th 2014
Using different references gives you different energies. Formally, CCSD(T) based on the DFT reference and CCSD(T) based on the SCF reference are different methodologies (letting alone the fact that the Fock matrix is no longer diagonal for the DFT case, which leads to some complications in defining perturbative corrections). Best, Karol