Gaussian 03 Online Manual
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CNDOThis method keyword requests a semi-empirical calculation using the CNDO Hamiltonian [41]. No basis set keyword should be specified. Energies, "analytic" gradients, and numerical frequencies. The CNDO energy appears in the output file as follows (followed by the x, y, and z components of the dipole moment): Energy= -19.887711334547 NIter= 10. Dipole moment= .000000 .000000 -.739540 The energy is as defined by the CNDO model. Note that energy differences computed from the values in semi-empirical calculations are in Hartrees and may be compared directly with energy differences computed from jobs using other methods. |