MINDO3

DESCRIPTION

This method keyword requests a semi-empirical calculation using the MINDO3 Hamiltonian[Bingham75,Dewar77]. No basis set keyword should be specified.

AVAILABILITY

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

EXAMPLES

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.


Last update: 23 April 2013

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