Analytical derivatives of atomic zero-flux surfaces and properties of atoms in molecules with respect to external perturbations

A complete theory of the response of the atomic zero-flux surfaces to external perturbations is presented. The resulting expressions for the analytical derivatives of the properties of atoms in molecules (AIMs) are implemented in an efficient computer code. Several test calculations demonstrate the...

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Bibliographic Details
Published in:The Journal of chemical physics 1996-11, Vol.105 (19), p.8741-8747
Main Authors: Cioslowski, Jerzy, Stefanov, Boris B.
Format: Article
Language:English
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Summary:A complete theory of the response of the atomic zero-flux surfaces to external perturbations is presented. The resulting expressions for the analytical derivatives of the properties of atoms in molecules (AIMs) are implemented in an efficient computer code. Several test calculations demonstrate the clear advantages of the new approach over methods based upon numerical differentiation. The present development opens an avenue to routine calculations of the second-order response properties of AIMs.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.472653