Applications of open-shell coupled cluster theory using eigenvalue-independent partitioning technique: approximate inclusion of triples in IP calculations

Chaudhuri, Rajat ; Mukhopadhyay Jr., Debasis ; Mukherjee, Debashis (1989) Applications of open-shell coupled cluster theory using eigenvalue-independent partitioning technique: approximate inclusion of triples in IP calculations Chemical Physics Letters, 162 (4-5). pp. 393-398. ISSN 0009-2614

Full text not available from this repository.

Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...

Related URL: http://dx.doi.org/10.1016/0009-2614(89)87064-2

Abstract

Using our eigenvalue-independent partitioning (EIP) approach for the calculation of open-shell coupled cluster (CC) energy differences, we have computed the ionization potentials of HF and H2O using basis sets with and without polarization functions. Our results include the three-body cluster operator for the ionized states at the lowest order of approximation. It is found that a CCSD calculation for the ground state, followed by a CCSD calculation for the ionized states - with additional inclusion of triples using the converged CCSD amplitudes - produces results that are accurate up to third order and recovers the relaxation and differential correlation energies consequent on ionization in a balanced and compact manner.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:21887
Deposited On:23 Nov 2010 09:05
Last Modified:05 Mar 2011 12:31

Repository Staff Only: item control page