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This is the main reason why positions of hydrogens determined by X-ray should never be used as parameterization reference data. The electron density is low and frequently not centered at the nucleus.
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In the literature, the term 'merit function' has been employed. However, as the goal is to achieve a low value, the term 'penalty function' is more appropriate.
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Note that parameters occurring in the same term in the force field (e.g. the reference length and force constant for the same bond) are strongly coupled. For such pairs, utilizing the complete form of Eq. (18) might be advantageous.
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