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Hellmann-Feynman Theorem and the Theory of Force Constants

✍ Scribed by I. A. Marushko; O. P. Bugaets


Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
128 KB
Volume
131
Category
Article
ISSN
0370-1972

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✍ K. Hirao; K. Mogi 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 999 KB

## Abstract The electrostatic calculation for molecules using approximated variational wave functions leads to well known difficulties connected with the application of the Hellmann‐Feynman (HF) theorem. This is due to the basis set inadequacies in the underlying calculations. This defect can easi