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Multireference coupled cluster theory in Fock space (1991)

Rittby, C. M. L. ; Bartlett, R. J.

Springer

Theoretical chemistry accounts 80 (1991), S. 469-482

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ISSN: 1432-2234

Keywords: Coupled cluster method ; Incomplete models spaces ; Electronic transition energies

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary A Fock space multireference coupled cluster method based on incomplete model spaces is described. Some of the essential computational aspects of the theory are discussed with the aid of the diagrammatic representation of the equations. An application to the calculation of ionization potentials and excitation energies ofs-tetrazine is presented along with comparisons with conventionalab initio calculations and experimental results.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01119666

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