Article ID Journal Published Year Pages File Type
5394678 Computational and Theoretical Chemistry 2012 4 Pages PDF
Abstract
► Improving semi-empirical methods by the addition of a charge dependent hydrogen-bonding correction function. ► Neglect of atomic charge derivatives causes an incorrect electronic energy and potential minimum upon geometry optimization. ► Atomic charge derivatives can be quantitatively implemented in a self-consist manner.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Self-consistent addition of an atomic charge dependent hydrogen-bonding correction function
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