𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method

✍ 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.


πŸ“œ SIMILAR VOLUMES


Unrestricted Hartreeβ€”Fock calculation of
✍ P. Botschwina πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 453 KB

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

The harmonic force field of benzene calc
✍ Attila BΓ©rces; Tom Ziegler πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 541 KB

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