A determinantal analysis based on the combined coupled-cluster (CC) or equation-of-motion-coupled cluster (EOM-CC) and Rayleigh-Schrodinger perturbation theory was used to develop a program capable of computing CC or EOM-CC energies at any perturbation order. The perturbative expansion of a similarity-transformed Hamiltonian was performed to the total energies of ground & excited states. The analysis clearly outdated the coupled-cluster single and double (CCSD) excitation theory.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry