Applications of open-shell coupled cluster theory using an eigenvalue-independent partitioning technique: Approximate inclusion of triples in IP calculations
作者： Rajat Chaudhuri , Debasis Mukhopadhyay , Debashis Mukherjee
DOI: 10.1016/0009-2614(89)87064-2
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摘要: Abstract Using our eigenvalue-independent partitioning (EIP) approach for the calculation of open-shell coupled cluster (CC) energy differences, we have computed ionization potentials HF and H 2 O using basis sets with without polarization functions. Our results include three-body operator ionized states at lowest order approximation. It is found that a CCSD ground state, followed by - additional inclusion triples converged amplitudes produces are accurate up to third recovers relaxation differential correlation energies consequent on in balanced compact manner.
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