Gaussian日本語マニュアル » キーワード

Huckel

This method keyword requests an extended Huckel calculation [Hoffmann63, Hoffmann64, Hoffmann64a, Hoffmann64b, Hoffmann66]. ExtendedHuckel is a synonym for this keyword. No basis set keyword should be specified.

Hoffmann

Requests an Extended Huckel calculation using the default parameter set from the Huckel group.

Muller

Requests an Extended Huckel calculation using parameters collected by Edgar Muller.

Guess

Requests an Extended Huckel calculation using the modified parameters used for Guess=Huckel [Pyykko81, Pyykko84, Fitzpatrick86].

Energies, “analytic” gradients, and numerical frequencies.

The energy appears in the output file as follows (followed by the x, y, and z components of the dipole moment):

 Huckel eigenvalues -- -1.245  -0.637  -0.558  -0.544  -0.043  0.352
 Energy=   -5.968836513622 NIter=   0.
 Dipole moment=       0.000000       0.000000       0.000000

The energy is as defined by this semi-empirical model. Note that energy differences computed from the values in semi-empirical calculations are in Hartrees and may be compared directly with energy differences computed from jobs using other methods.


  © 2000- CONFLEX Corporation. All Rights Reserved.