A new algorithm for fitting atomic charges to molecular electrostatic potentials is presented. This method is non-iterative and rapid compared to previous work. Results from a variety of gaussian basis sets, including STO-3G, 3-21G and 6-31G*, are presented. Charges for a representative collection o
โฆ LIBER โฆ
Error of Atomic Charges Derived from Electrostatic Potential
โ Scribed by Masao Masamura
- Book ID
- 110273371
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 67 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1040-0400
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