Gaussian日本語マニュアル » キーワード

MINDO3

The MINDO3 keyword requests a semi-empirical calculation using the MINDO3 Hamiltonian [Bingham75, Dewar77] 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 (the FP and EnOnly options to Opt, respectively).

The MINDO3 energy appears in the output file as follows:

 SCF Done:  E(UMINDO3) =  -8.08016620373     A.U. after   11 cycles

The energy is as defined by the MINDO3 model.


  © 2000- CONFLEX Corporation. All Rights Reserved.