ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The optimization scheme of the “multiconfiguration method based on the generalized Brillouin theorem” (MCGBT) has been analysed and found to converge quadratically. Its rate of convergence has been compared with that of other optimization methods such as the first-order Rayleigh-Schrödinger perturbation, the steepest descent, the single vector diagonalization, the Newton-Raphson, and the conventional SCF method. The convergence of the MCGBT scheme has been found to be superior to the convergence of the above mentioned schemes.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100110
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