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Limits on the resolution of correlation PIV iterative methods. Fundamentals

✍ Scribed by J. Nogueira; A. Lecuona; P. A. Rodrìguez

Publisher
Springer
Year
2005
Tongue
English
Weight
520 KB
Volume
39
Category
Article
ISSN
0723-4864

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Unusually large effects of single excita
Unusually large effects of single excitations on the geometry of radical species and limiting spin-projection invariance of some correlated methods
✍ J.M.L. Martin; J.P. François; R. Gijbels 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 569 KB

For a number of radical species with heavy spin contamination, including BO, CCH, CN, CO+, NO, N3, and BN, it is shown that single excitations have a large effect, up to several hundredths of an A, on calculated bond distances. The effect decreases with increasing basis set size. Harmonic frequencie