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Detection of discontinuities in the first derivatives of surfaces

✍ Scribed by D.J. Langridge


Book ID
103912826
Publisher
Elsevier Science
Year
1984
Weight
75 KB
Volume
25
Category
Article
ISSN
0734-189X

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The discontinuities of state-average MCS
✍ AndrΓ©i Zaitsevskii; Jean-Paul Malrieu πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 404 KB

The use of state-average MCSCF energy functionals in molecular calculations can give rise to specific bistabilities of solutions and therefore to discontinuities of computed potential surfaces. We present a model analysis of this phenomenon and consider a numerical example concerning ab initio CASSC