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Hermite-Gaussian functions as basis sets in ab initio calculations

✍ Scribed by K. Kovačević; M. Primorac

Book ID
113257285
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
452 KB
Volume
251
Category
Article
ISSN
0166-1280

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The effect of mixing (or "splicing") extended and minimal basis sets on molecular properties such as geometries, Mulliken charges, dipoles, and internal rotation barriers was studied for several test molecules. The effect is gauged by comparison with full extended basis set calculations. It is found