Molecular dipole moments calculated with
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A.A. Rashin; L. Young; I.A. Topol; S.K. Burt
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Article
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1994
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Elsevier Science
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English
β 536 KB
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