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An adaptive numerical integrator for molecular integrals

✍ Scribed by Krack, Matthias; Köster, Andreas M.

Book ID
120032878
Publisher
American Institute of Physics
Year
1998
Tongue
English
Weight
462 KB
Volume
108
Category
Article
ISSN
0021-9606

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📜 SIMILAR VOLUMES

An accurate numerical multicenter integr
An accurate numerical multicenter integration for molecular orbital theory
✍ Hideaki Ishikawa; Kazuo Yamamoto; Kazumi Fujima; Misako Iwasawa 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 321 KB

A powerful and accurate numerical three-dimensional integration scheme was developed especially for molecular orbital calculations. A multicenter integral is decomposed into the sum of single-center integrals using nuclear weight functions and calculated using Gaussian quadrature rules. The decompos