Dipole moments and molecular electrostatic potentials from MSINDO

 To achieve an improved description of solvation effects in the newly derived version MSINDO of the SINDO semiempirical formalism an appropriate parameterization of dipole moments and electrostatic potentials was undertaken. The mean error of the dipole moment could be reduced by an appropriate choice of orbital exponents. It is also shown that the approximation of the molecular electrostatic potential (MESP) in the asymptotic density model (ADM) implemented in MSINDO results in a superior description compared to the previous SINDO1 implementation. The accuracy is demonstrated for a selected number of small molecules with carbon, nitrogen and oxygen atoms.