## Abstract The natural atomic orbital/point charge (NAOβPC) 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
High quality molecular electrostatic potentials from AM1 calculations
β Scribed by Guntram Rauhut; Timothy Clark
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 130 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0263-7855
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π SIMILAR VOLUMES
The reliability of the semiempirical AM1 wavefunction for computing molecular electrostatic potentials (MEP) is examined. The differences between this procedure and the ab initio SCF MEP lie in the freezing of the inner electrons and in the origin of the first-order density matrix. The characteristi
## Abstract Atomic charges derived from a recently described approach to the very rapid computation of AM1 electrostatic potentials (ESP) accurately parallel, but are ca. 20% smaller than, the corresponding HF/6β31G\* values. The dipole moments computed from the AM1 charges are virtually identical
Approximate molecular electrostatic potentials MESPs are ## Ε½ . 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 for calculating molecular electrostatic potentials from multiple scattering Xa wavefunctions is reported. Application to water and formamide molecules leads to iso-energy contour maps in good agreement with ab initio SCF results, suggesting that Xa electrostatic potentials could be used for
An nnnlytic formulation is given for the total potential in atomic and molecular systems, based on the eIectrostatic approach from the Hetlmann-Feynman theorem. The potential function is obtained from the anaIytic solution of the Poisson equation using charge densities expressed as a superposition o