THE DISCONTINUITIES OF STATE-AVERAGE MCSCF POTENTIAL SURFACES

Authors
ZAITSEVSKII A MALRIEU JP
Citation
A. Zaitsevskii et Jp. Malrieu, THE DISCONTINUITIES OF STATE-AVERAGE MCSCF POTENTIAL SURFACES, Chemical physics letters, 228(4-5), 1994, pp. 458-462
Citations number
10
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
228
Issue
4-5
Year of publication
1994
Pages
458 - 462
Database
ISI
SICI code
0009-2614(1994)228:4-5<458:TDOSMP>2.0.ZU;2-U
Abstract
The use of state-average MCSCF energy functionals in molecular calcula tions can give rise to specific bistabilities of solutions and therefo re to discontinuities of computed potential surfaces. We present a mod el analysis of this phenomenon and consider a numerical example concer ning ah initio CASSCF calculations on the two lowest (1) Sigma(+) stat es of the ScH molecule.