The Wall-Porter method of rotating a hlorse function to construct poiential energy surfaces for colLnez~ atom-diatom chemical reactions is modified by using a numerical spline interpolation technique. This procedure is shown to have BP-at fk.uibility in giving a potential surface desired characteris
On the fitting of analytical potential energy surfaces by constrained optimization
β Scribed by G.D. Billing; A. Hunding
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 550 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Rcceivcd 7 July 1976 AnalyticA cxprcssions for the He-112 potential energy surface h.we been obtained by non-lmcar constrained optimiration techniques. * Regarding methods for unconstrained minimization see e.g. ref. [4]. Descriptions of the subroutines BROMG and BROMSP and MINEQ (for constrained minimization) arc available upon request. See also ref. [S].
π SIMILAR VOLUMES
## Abstract A stochastic method of optimization, which combines simulated annealing with simplex, is implemented to fit the parameters of a simple model potential. The main characteristic of the method is that it explores the whole space of the parameters of the model potential, and therefore it is
An improved gradient-based algorithm is presented for the determination of the minimum energy point on the crossing seam hypersurface between two arbitrary potential energy hypersurfaces. The Hessian matrix is updated employing the gradient information. The method is demonstrated in a study of some