New Multicentre Point Charge Models for Molecular Electrostatic Potentials from Semiempirical M0-Calculations

Multicenter point charge model for high-

Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations

✍ Guntram Rauhut; Timothy Clark 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 724 KB

## Abstract The natural atomic orbital/point charge (NAO‐PC) model based upon the AM1 wave function has been developed to calculate molecular electrostatic potentials (MEPs). Up to nine point charges (including the core charge) are used to represent heavy atoms. The positions and magnitudes of the