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Multiple solutions of hartree-fock equations

✍ Scribed by R.C. Mjolsness; H.M. Ruppel

Book ID
107788343
Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
644 KB
Volume
3
Category
Article
ISSN
0021-9991

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πŸ“œ SIMILAR VOLUMES

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

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## 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

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## 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.