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Multiple solutions of unrestricted Hartree-Fock equations: The SNH+ radical as an example

✍ Scribed by P. Redondo; J. R. Flores; J. Largo-Cabrerizo

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 583 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100303

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✦ Synopsis

A case of appearance of multiple unrestricted Hartree-Fock (UHF) solutions in the SNH' (2A') radical is reported. This kind of solution does not arise from different electron configurations or symmetry breaking efiects and seem to be exclusive of the UHF method. Three solutions are found and studied on the basis of wave function stability tests and several conclusions about their origin are given.

MULTIPLE SOLUTIONS IN UHF CALCULATIONS

We shall focus our attention on the SNH' isomer, although the HSN+ conformation ex-

📜 SIMILAR VOLUMES

A note on density matrix extrapolation a

A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree–Fock equations

✍ P. G. Mezey; O. P. Strausz; R. K. Gosavi 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB

## Abstract Unrestricted Hartree–Fock (UHF) SCF–MO calculations on the doublet reaction surface for the addition of methylidyne (CH) to ethylene (C~2~H~4~) using the standard extrapolation techniques of the GAUSSIAN 70 program show erratic behavior. On the other hand, the potential energy surface c