Gaussian日本語マニュアル » キーワード

MNDO

The MNDO keyword requests a semi-empirical calculation using the MNDO Hamiltonian [Dewar77, Dewar78, Dewar78a, Davis81, Dewar83, Dewar83a, Dewar84, Dewar85a, Dewar86] method. No basis set keyword should be specified.

Energies, “analytic” gradients, and numerical frequencies. Restricted open shell (RO) wavefunctions are limited to optimizations using the Fletcher-Powell and pseudo-Newton-Raphson methods (FP and EnOnly, respectively).

The MNDO energy appears in the output file as follows:

 SCF Done:  E(UMNDO) =  -8.08016620373     A.U. after   11 cycles

The energy is as defined by the MNDO model.


  © 2000- CONFLEX Corporation. All Rights Reserved.