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Basis set superposition errors in intermolecular structures and force constants

✍ Scribed by Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles


Book ID
107734983
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
351 KB
Volume
183
Category
Article
ISSN
0009-2614

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The basis set superposition error in cor
✍ M. Gutowski; J.H. Van Lenthe; J. Verbeek; F.B. Van Duijneveldt; G. ChaΕ‚asinski πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 516 KB

A thorough investlgatlon ot the proper scheme to correct for basis set superpositlon errors is performed for the He dimer withm the CEPA(1) method. The BSSE proves. even for this small system, extremely difficult to avoid, and it is m no way negligible. Through comparison wth perturbation-theory est