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Digitale Medien

A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation (1996)

Stanton, John F. ; Gauss, Jürgen

Springer

Theoretical chemistry accounts 93 (1996), S. 303-313

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Details

ISSN: 1432-2234

Schlagwort(e): Energy correction ; Doublet radicals ; Singles approximation ; Doubles approximation

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract A computationally inexpensive energy correction is suggested for radicals described by the equation-of-motion coupled cluster method for ionized states in the singles and doubles approximation (EOMIP-CCSD). The approach is primarily intended for doublet states that are qualitatively described by Koopmans' approximation. Following a strategy similar to those used in multireference coupled cluster theory, the proposed correction accounts for all correlation effects through third order in perturbation theory and also includes selected contributions to higher-order energies. As an initial test of the numerical performance of the method, total energies and energy splittings are calculated for some small prototype radicals.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01127508

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