ISSN:
0040-5744
Keywords:
Key words: Energy correction
;
Doublet radicals
;
Singles approximation
;
Doubles approximation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01127508
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