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
β¦ LIBER β¦
Density Functional Theory Calculations of Molecular Hyperpolarizabilities
β Scribed by Valentin Monev
- Book ID
- 110261820
- Publisher
- Springer
- Year
- 1998
- Weight
- 99 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0925-5125
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