Nonempirical calculations of the LiBO molecule
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Methodical aspects of nonempirical calculations of the energy of molecules associated with the use of restricted basis sets of AO's and configuration expansions have been considered in the example case of the LiBO molecule. A variant of the optimization of the parameters of basis functions on the basis of the conception of "atoms in molecules" has been proposed. It has been shown that the correct description of the potential surface of the LiBO molecule is impossible without consideration of electron correlation, and the main contributions to the correlation corrections have been derived.
KeywordsBasis Function Potential Surface Electron Correlation Correct Description Correlation Correction
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