The electrostatic potential in the semie
✍
Peter L. Cummins; Jill E. Gready
📂
Article
📅
1994
🏛
Elsevier Science
🌐
English
⚖ 630 KB
A method is described for calculating the molecular electrostatic potential (MEP) within the MNDQ, AM1 or PM3 semiempirical approximations. The MEPs are used to obtain atomic charges from which dipole moments are calculated for comparison with the exact semiempirical values. The results for a wide r