Description
The MINDO3 keyword requests a semi-empirical calculation using the MINDO3 Hamiltonian [ Bingham75 R. C. Bingham, M. J. S. Dewar, and D. H. Lo, “Ground-states of molecules. 25. MINDO-3 - Improved version of MINDO semiempirical SCF-MO method,” J. Am. Chem. Soc., 97 (1975) 1285-93. DOI: , Dewar77 M. J. S. Dewar and W. Thiel, “Ground-States of Molecules. 38. The MNDO Method: Approximations and Parameters,” J. Am. Chem. Soc., 99 (1977) 4899-907. DOI: ] method. No basis set keyword should be specified.
適用範囲
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 (the FP and EnOnly options to Opt, respectively).
実例
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.