✦ LIBER ✦

On convergence in many-shell SCF theory

✍ Scribed by D. Firsht; B. T. Pickup

Publisher: John Wiley and Sons
Year: 1977
Tongue: English
Weight: 704 KB
Volume: 12
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560120413

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The effect of damping factors on convergence to general stationary solutions in many‐shell SCF theory is discussed using a first order perturbation analysis. Their bearing on the maximum overlap criterion is examined and a comparison made with Hartree damping. Examples are drawn from numerical experience with hole state and transition operator calculations, some of which lead to saddle point stationary conditions. The method of Hsu et al. is reviewed in the light of the foregoing arguments.

📜 SIMILAR VOLUMES

Force in SCF theories. MC SCF and open-s

Force in SCF theories. MC SCF and open-shell RHF theories

✍ Hiroshi Nakatsuji; Toshiaki Hayakawa; Masahiko Hada 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 527 KB

## theories a sufficient condition for these wavefunctions to satisfy the Hellmann-Feynman theorem is that the basis set includes the derivative A0 ax&?+ for any basis x,,.-The new force approach is applicable to wider fields including electronic processes in chemical reactions. Test calculations

Unconditional convergence in SCF theory:

Unconditional convergence in SCF theory: a general level shift technique

✍ R. Carbó; J.A. Hernández; F. Sanz 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 244 KB

Improved convergence of self-consistence

Improved convergence of self-consistence procedures in the MC SCF theory

✍ V. A. Kuprievich; O. V. Shramko 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 546 KB

## Abstract To obtain optimized orbitals within the MC SCF theory, the energy surface near a chosen point is approximated by a quadratic function of independent matrix elements of a small orthogonal orbital transformation. The method of a second‐order one‐electron Hamiltonian (OEH) is developed on

A note on the convergence of multiconfig

A note on the convergence of multiconfigurational many-body perturbation theory

✍ Naoto Iijima; A. Saika 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 545 KB

Consistent generalization of the Møller-

Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory

✍ Krzysztof Wolinski; Harrell L. Sellers; Peter Pulay 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 663 KB

The origin of energy functional in Rooth

The origin of energy functional in Roothaan open shell SCF theory

✍ G. T. Klimko; M. M. Mestechkin; B. N. Plakhutin; G. M. Zhidomirov; R. A. Evarest 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 819 KB

## Abstract Different methods of averaging of energy over the states of electronic configurations γ^__N__^ (__n__~γ~ = 1, 2, 3 and __N__ = 1, 2, …, 2__n__~γ~ − 1) leading to Roothaan' energy expression are considered. The consequent values of vector coupling coefficients (VCC) in energy functionals