An Optimized Algebraic Basis for Molecular Potentials †
✍ Scribed by Bordoni, Andrea; Manini, Nicola
- Book ID
- 120526968
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 106 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
In simulations of systems with periodic boundary conditions, the Ewald image method is used to evaluate long-range potentials by constructing infinite but rapidly converging sums in both real space and reciprocal space. However, the traditional Ewald construction is not optimal for the case where th
## Abstract Gradient optimized constrained (2__s__ ≠ 2__p__) and unconstrained (2__s__ ≠ 2__p__) Gaussian 3G basis sets are reported for the first‐row atoms and ions __X__^__O__^, for __Q__ = −2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclea