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Convergence problems in the solution of SCF equations

✍ Scribed by A. I. Dement'ev; N. F. Stepanov; S. S. Yarovoi

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
450 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Some problems connected with the convergence of iterative solutions of the Hartree‐Fock equations for the open shell systems are discussed. The nonuniqueness of the Hartree‐Fock operator form is used.

The method of iterating by the operator's power is developed for obtaining solutions of the Hartree‐Fock equations. Some particular results for the molecules Li, Li are presented.

πŸ“œ SIMILAR VOLUMES

Multiplicity, instability, and SCF conve
Multiplicity, instability, and SCF convergence problems in Hartree–Fock solutions
✍ L. E. Dardenne; N. Makiuchi; L. A. C. Malbouisson; J. D. M. Vianna πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 252 KB

We present a study of the instability and convergence of Hartree-Fock (HF) ab initio solutions for the diatomic systems H 2 , LiH, CH, C 2 , and N 2 . In our study, we consider real molecular orbitals (MOs) and analyze the classes of single-determinant functions associated to Hartree-Fock-Roothaan (

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✍ I.C. Chang πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 252 KB

## 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.

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