入力

Availability

Energies, pseudo-analytic gradients, and numerical frequencies.

オプション

Examples

The CNDO energy appears in the output file as follows:

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

The energy is as defined by the CNDO model.

適用範囲

This method keyword requests a semi-empirical calculation using the CNDO Hamiltonian [ Pople66 J. Pople and G. Segal, “Approximate self-consistent molecular orbital theory. 3. CNDO results for AB2 and AB3 systems,” J. Chem. Phys., 44 (1966) 3289-96. DOI: ]. No basis set keyword should be specified.

関連キーワード

Energies, pseudo-analytic gradients, and numerical frequencies.

実例

The CNDO energy appears in the output file as follows:

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

The energy is as defined by the CNDO model.