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Direct determination of pair natural orbitals

โœ Scribed by Reinhart Ahlrichs; Frank Driessler

Publisher
Springer
Year
1975
Tongue
English
Weight
623 KB
Volume
36
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

Direct determination of pseudonatural or
Direct determination of pseudonatural orbitals
โœ Pancracio Palting ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 294 KB

## Abstract It is shown how to obtain pseudonatural orbitals directly from the equations of motion. A sample calculation on the ground state of the Be atom is given.

The coupled-pair approximation in a basi
The coupled-pair approximation in a basis of independent-pair natural orbitals
โœ Peter R. Taylor; G.B. Bacskay; N.S. Hush; A.C. Hurley ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 691 KB

A computational method based on a rapidly convergent form of the unlinked cluster expansion is presented, &&G's CoupIed-pair approximation (CPA) is derived in a basis of partially non-orthogonal orbitals which transform each palr function to diagonal form; this produces a simple (non-variational) se