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Effective core potential calculations for some hydrocarbons

✍ Scribed by Sid Topiol; John A. Pople


Book ID
104579469
Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
239 KB
Volume
14
Category
Article
ISSN
0020-7608

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A new approach for developing of basis sets to be used along with effective core potential is systematically studied. The behavior of the Ž . LCAO coefficients versus the ln ␣ of the respective primitives can provide simple guidelines to establish the range over which the basis set should be develop