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NBO 6.0 : Natural bond orbital analysis program

โœ Scribed by Glendening, Eric D.; Landis, Clark R.; Weinhold, Frank


Book ID
120033983
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
371 KB
Volume
34
Category
Article
ISSN
0192-8651

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Diffuse functions in natural bond orbita
โœ Lionel Goodman; Ronald R. Sauers ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 170 KB

## Abstract We show that diffuse function augmentation of Pople basis sets at the 6โ€311G RHF and B3LYP levels strongly impact conclusions drawn from natural bond orbital (NBO) analysis. The large spatial extent of high quantum number Rydberg orbitals introduced by augmentation contribute importantl