✦ LIBER ✦

The discontinuities of state-average MCSCF potential surfaces

✍ Scribed by Andréi Zaitsevskii; Jean-Paul Malrieu

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 404 KB
Volume: 228
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00899-x

No coin nor oath required. For personal study only.

✦ Synopsis

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 CASSCF calculations on the two lowest 'Z+ states of the ScH molecule.

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