Parameterization of empirical schemes of partial atomic charge calculation for reproducing the molecular electrostatic potential

Accurate molecular electrostatic potenti

Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of thePESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I

✍ Marynick, Dennis S. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB 👁 2 views

The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing