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Fock-space multireference coupled-cluster theory. fourth-order corrections to the ionization potential

✍ Scribed by Nayana Vaval; Keya B. Ghose; Sourav Pal; Debashis Mukherjee

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 493 KB
Volume: 209
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)80110-b

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✦ Synopsis

We propose a highly correlated scheme for implementing a Fock-space multireference coupled-cluster theory for computing directly ionization potentials ( IPs). We include all the single and double excitation cluster amplitudes and certain contributions from the triples which contribute at third and fourth orders ofperturbation. The computed IP values from our scheme are correct at least up to fourth order. Small numerical test cases are given as examples to illustrate the importance of the fourth-order triples.

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