Near-HartreeβFock calculation of the ele
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Hanspeter Huber
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Article
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1984
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Elsevier Science
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English
β 245 KB
The electric field gradient tensor at the hydrogen nucleus in water has been calcuhted in an SCF calculation with local nesr-Hartree-Fock qutity using asymmetric b&s sets. The results are in excellent agreement with results obtained by Davidson and Feller with a basis set of uniform near-Hartree-Foc