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Calculating molecular vibrational spectra beyond the harmonic approximation

โœ Scribed by Ching Yeh Lin; Andrew T. B. Gilbert; Peter M. W. Gill

Publisher
Springer
Year
2007
Tongue
English
Weight
402 KB
Volume
120
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

Vibrational computations beyond the harm
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules
โœ Philippe Carbonniere; Tecla Lucca; Claude Pouchan; Nadia Rega; Vincenzo Barone ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 173 KB

## Abstract The performances of the B3LYP density functional in the computation of harmonic and anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta quality for a set of semirigid molecules containing from 4 to 12 atoms. The quality of the results is assessed by