✍ Scribed by Ramón Carbó; Miguel Martin
No coin nor oath required. For personal study only.
The electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full ab initio treatment. Other related possible simplifications are also discussed.
📜 SIMILAR VOLUMES
Approximate molecular electrostatic potentials MESPs are ## Ž . calculated with the asymptotic density model ADM on the basis of semiempirical wavefunctions generated by the SINDO1 method. The approximate MESP is adjusted to obtain good agreement with the exact MESP from 6-31G\* ab initio calcula
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
The zero differential overlap approach is proposed for the evaluation of electrostatic molecular potentials, based on all valence electron wavefunctions. The results using CNDO or lND0 methods show a similar structure compared with "ab initio" potential shapes.