Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method
β Scribed by Liangyou Fan; Louis Versluis; Tom Ziegler; Evert Jan Baerends; Walter Ravenek
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 459 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
UHk SCF ulculations with ZI medium-sized basis set of gaussian lobe functions have been performed on the ground state of the X0 Ladical. All the harmonic and the diagonal cubic force constants have been calculated by thb force method of Pulay. From the force constants, vibrational frequexies have be
Density functional (DF) calculations have been carried out on the in-plane harmonic frequencies and valence force field of benzene. The calculated force constants are in excellent qualitative agreement with previous scaled ab initio forcefields. Harmonic frequencies are predicted with an average dev