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calculated with periodic and embedded cluster density functional theory

✍ Scribed by Muñoz Ramo, D.; Gavartin, J. L.; Shluger, A. L.; Bersuker, G.

Book ID
120170972
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
462 KB
Volume
75
Category
Article
ISSN
1098-0121

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Molecular dipole moments (MDM) of 32 molecules calculated with density functional (DFT) and Hartree-Fock (HF) methods are compared and analyzed. We found that calculations with DFT using a DZVPD (double-zeta plus polarization in valence orbitals and diffuse d functions on heavy atoms) basis set curr

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## Abstract Molecular vibrations can have a significant influence on gas phase specific optical rotations. Mainly due to the large number of nuclear degrees of freedom in most chiral molecules, theoretical predictions of vibrational corrections quickly become prohibitively expensive. Here, we inves