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Instability threshold and peculiar solutions of Hartree–Fock equations

✍ Scribed by M. Mestechkin

Book ID
104579548
Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
531 KB
Volume
15
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Perturbation theory in the vicinity of an RHF closed‐shell instability threshold is developed. Equations determining the appearance of new solutions are formulated solely in terms of the electron interaction operator.

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We present a study of the instability and convergence of Hartree-Fock (HF) ab initio solutions for the diatomic systems H 2 , LiH, CH, C 2 , and N 2 . In our study, we consider real molecular orbitals (MOs) and analyze the classes of single-determinant functions associated to Hartree-Fock-Roothaan (