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Iterative coupling of partitioned clusters in the scattered-wave molecular-orbital method

โœ Scribed by F.A. Leon; K.H. Johnson

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
470 KB
Volume
110
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The iterative coupling technique is described and applied to the partitioned self-consistent-field Xa scattered-\vave method. This technique allows the electronic coupling of a central cluster of atoms to its environment to be calculated iteriteratively.

permitting scattered-wave molecular-orbital calculations to be performed on larger clusters than was previously possible. A test calculation on methanol is reported.

๐Ÿ“œ SIMILAR VOLUMES

Spin-orbit coupling in the local spin de
Spin-orbit coupling in the local spin density-scattered wave method
โœ Mario Morin; Dennis R. Salahub; Safouh Nour; Cherifa Mehadji; Henri Chermette ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 453 KB

Spin-orbit coupling has been introduced into the multiple scattedng local spin density method. Test calculations have been performed on small platinum clusters and the results compared with Dirac scattered wave calculations. Excellent agreement is obtained with reduced computational effort.