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Spin-projected EHF method. III. Applications to π-electron systems

✍ Scribed by I. Mayer; M. Kertész

Book ID
104578652
Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
462 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The surely convergent procedure to obtain extended Hartree–Fock (EHF) solutions of the spin‐projected scheme, for which the equations are given in Part II, is applied to eleven π‐electronic systems with 2–10 electrons at the PPP level of integral approximations. The method takes into account a considerable part of the correlation energy. The symmetry properties of the EHF wave functions obtained are discussed together with some computational details. A simplified algorithm is also described.

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