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Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules.
Philippe Carbonniere
Tecla Lucca
Claude Pouchan
Nadia Rega
Vincenzo Barone
Published in:
J. Comput. Chem. (2005)
Keyphrases
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closed form
efficient computation
information systems
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approximation algorithms
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low density
functional properties
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probability density
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