ISSN:
1432-2234
Keywords:
MCSCF method, optimization by Brillouin's theorem
;
LiH2, potential energy surface for
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The generalized Brillouin theorem is used to construct an optimization procedure for MCSCF functions by iterative contracted CI calculations. Special attention is paid to the MO transformation step in each iteration. In this method the MCSCF calculation may easily be augmented by a restricted CI calculation involving a configuration set which is uniquely determined by the trial function. An application to the calculation of the potential energy surface for linear LiH2 in the reaction LiH + H⇆Li + H2 leads to the conclusion that this restricted CI is necessary, in order to obtain satisfactory results for the potential energy barrier in this reaction.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549094
Permalink