𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Accelerating the convergence of the quadratically convergent SCF method

✍ Scribed by I.C. Chang

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
252 KB
Volume
36
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

An algorithm

to solve the divergence problem of the quadratically convergent SCF method is suggested nnd is applied to the calculation of the excited states of a number of small molecu!es. The resuits show definite imp:ovement over tic original method.

πŸ“œ SIMILAR VOLUMES

A method for accelerating SCF convergenc
A method for accelerating SCF convergence
✍ Imre BΓ‘lint; MiklΓ³s I. BΓ‘n πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 439 KB

Rcceivcd 13 December 1982;in final form 9 Aupust 19S3 -4 ne\\ efficient semi-itcr.ati\c convergence accelcr.Gion method is prcscntcd aid ilhlwacd b> ex.nnplcs of SCI: iteration.

Improved convergence modification of the
Improved convergence modification of the orthogonal gradient multiconfiguration SCF method
✍ E. Yurtsever; D. Shillady πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 384 KB

The orthogwxd pmdicnt rnulti~onf~ur~ti~~~l method of Golebiewski, Hinze and Yurtsevcr has been modified to produce more rq?idly J symmrtric form c~frhc fcncralized t~ock (I-') matrix Test calculations using hlIND0/3 and GAUS70 integrals show/-" = I.25 F -0.25 IT+ to be more rapidly convergent thzm F

A Method of Accelerating the Convergence
A Method of Accelerating the Convergence of Series Solutions
✍ M.D. Mikhailov; M.N. Γ–zişik πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 498 KB

The series solutions obtained for transport problems by the separation of variables or the integral transform technique often converge very slowly and the d@erentiated series evaluated at the boundary may fail to converge. A general procedure is presented for developing alternative solutions which a