The flexibility offered by the coupled cluster (CC) energy functional is exploited to solve for the CC T amplitudes and the CC response Λ amplitudes simultaneously as opposed to the traditional two-stage (first for T and then for Λ for the converged T) approach. We have shown numerically that the proposed scheme does not suffer from convergence failures or unmanageable increases in cost. The potential advantages of the proposed scheme for integral direct atomic orbital basis set CC formulations are discussed.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry