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Molecular electrostatic potential at the atomic sites in the effective core potential approximation

✍ Scribed by Lesiuk, Michał; Zachara, Janusz


Book ID
119953202
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
670 KB
Volume
138
Category
Article
ISSN
0021-9606

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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