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Molecular dipole moments calculated with density functional theory

✍ Scribed by A.A. Rashin; L. Young; I.A. Topol; S.K. Burt

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
536 KB
Volume
230
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 currently provide the best theoretical values of the vacuum MDM closest to the experimental values and to available results from large CI calculations. MDM from DFT using DZVPD basis set (DFT/DZVPD), DFT/DZVPZ and HF/6-3 lG* calculations lead to mean unsigned errors of 0.06, 0.18 and 0.30 D, respectively, relative to the experimental values. A use of triple zeta basis sets did not lead to further improvements in the computed MDM.

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