๐”– Bobbio Scriptorium
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Neglect of differential overlap

โœ Scribed by M. G. Veselov; M. M. Mestechkin

Book ID
112365543
Publisher
Springer
Year
1973
Tongue
English
Weight
435 KB
Volume
6
Category
Article
ISSN
0040-5760

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๐Ÿ“œ SIMILAR VOLUMES

Canonical orthonormalization and neglect
Canonical orthonormalization and neglect of differential overlap
โœ Harry F. King; Marshall D. Newton; Richard E. Stanton ๐Ÿ“‚ Article ๐Ÿ“… 1975 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 416 KB

L&din's canonical orthonormalization procedure is non-unique ifthe o-/erlap matrix has degenerate eigenvalues. A re-.cent attempt-by Roby to justify neglect of differential overlap is re-examinrd taking proper account of this lack of uniqueness. We conclude that his central result, eq. ( 6) in our p

On the justifiability of neglect of diff
On the justifiability of neglect of differential overlap molecular orbital methods
โœ K.R. Roby ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 618 KB

A theorem found recentIy is used to justify dirktly the NDDO approximate MoIecuhr hrbitai method. A simifar ,' justikation of CNDO-type methods cannot be obtained. The theorem also suggests how previous treatments based '\_ .' on a power series expansion may be generaiiscd so that divergence difficu