Dipole moments and molecular electrostatic potentials from MSINDO

To achieve an improved description of solvation effects in the newly derive d version MSINDO of the SINDO semiempirical formalism an appropriate parame terization of dipole moments and electrostatic potentials was undertaken. T he mean error of the dipole moment could be reduced by an appropriate choic e of orbital exponents. It is also shown that the approximation of the mole cular electrostatic potential (MESP) in the asymptotic density model (ADM) implemented in MSINDO results in a superior description compared to the pre vious SINDO1 implementation. The accuracy is demonstrated for a selected nu mber of small molecules with carbon, nitrogen and oxygen atoms.