A distributed model for the response of the electric field gradient at a nucleus to perturbation by external fields is proposed, and an implementation using perturbation of distributed multipole moments by a test nuclear quadrupole is described. Calculations on the HC1 and Cl2 molecules show the res
✦ LIBER ✦
Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field
✍ Scribed by Cisneros, G. Andrés
- Book ID
- 118132038
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Weight
- 984 KB
- Volume
- 8
- Category
- Article
- ISSN
- 1549-9618
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