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In this paper, we have made a systematic study of partial fourth order perturbative schemes due to triples to compute the ionization potential within Fock-space multi-reference coupled-cluster theory. In particular, we have obtained computationally less expensive correlation schemes due to fourth order triples. Prototype examples have been considered to explore the efficacy of the approximate methods mentioned, while the bondonic formalism supporting the bonding phenomenology is also respectively for the first time here advanced.

international journal of molecular sciences

Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism