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New derivation of (in)stability conditions for projected Hartree–Fock solutions

✍ Scribed by P. Karadakov; O. Castan̄o

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
161 KB
Volume
22
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A simple and straightforward derivation of (in)stability conditions for projected Hartree–Fock solutions is carried out and compared to the existing approaches to the problem.

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Symmetry properties of different solutions for singlet and triplet states of some simple molecules are investigated in the framework of the half-projected Hartree-Fock (HPHF) method. HPHF initial-guess functions were obtained by using mixtures with, or substitutions by, virtual orbitals of restricte