𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Convergence in orbital localization procedures

✍ Scribed by Dennis S. Marynick; Eugene Switkes

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
271 KB
Volume
15
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The nature of the estrema reached in orbit31 Iocvlization procedures based on a maximum self-repulsion energy criterion is discussed, .4 method for proceding from saddle-point convergence towards a true m:wimcm is described, and the technique is applied to convergence prabiems encountered in orbit& Io~aIiz3tio~s of carboranez.

πŸ“œ SIMILAR VOLUMES

Improved convergence in orbital localiza
Improved convergence in orbital localization methods
✍ Ronnie Barr; Harold Basch πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 534 KB

A new method for choosing the rotation angle in the usual indirect localization promdure consisting of the itemtie use of 2 X 2 rotation matices is suggested. Cakulation~ reported here obtaining the localized orbit& of the water mole-cuIe show this new method to converge much more ,quickly and to a

Convergence behavior of some orbital opt
Convergence behavior of some orbital optimization procedures
✍ Sankar Prasad Bhattacharyya; Debashis Mukherjee; Debendra Madhab Bhattacharyya; πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 365 KB

## Abstract Sources of occasional convergence problems in our recently proposed algorithm for orthonormality constrained orbital optimization in SCF calculation, as well as in the partly equivalent orthogonal gradient method, are traced and remedial measures are suggested. A simple scaling techniqu

Relationship between orthogonalization a
Relationship between orthogonalization and orbital localization procedures
✍ B. LΓ©vy; G. Berthier πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 515 KB

## Abstract A condition for the equivalence of the LΓΆwdin orthogonalization method and various localization methods is derived, taking the matrix elements of the localizing operator into consideration. In the example of the Ο€ atomic orbitals of benzene, it is shown that the β€œultralocalized” functio

A study of the convergence in iterative
A study of the convergence in iterative natural orbital procedures
✍ K. H. Thunemann; J. RΓΆmelt; S. D. Peyerimhoff; R. J. Buenker πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 603 KB

## Abstract A series of five different Iterative Natural Orbital (INO) procedures are tested for the ground state of water and are compared on the basis of their respective convergence properties. The choice of configuration space employed in these methods is shown to be a key factor in determining