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The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2

โœ Scribed by Reinhart Ahlrichs; Peter Scharf; Karol Jankowski


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
675 KB
Volume
98
Category
Article
ISSN
0301-0104

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Accurate ab initio calculations for the
โœ Stephen R. Langhoff; Charles W. Bauschlicher Jr.; Peter R. Taylor ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 548 KB

Spectroscopic constants and dissociation energies for the ground states of N2, O2 and F2 determined at the CAS SCF MRCI correlation level are in excellent agreement with experiment when very large primitive valence and polarization one-particle Gaussian basis sets are employed. The dissociation ener