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Accurate ab initio energy gradients in chemical compound space

J. Chem. Phys. 131, 164102 (2009); doi:10.1063/1.3249969

Published 22 October 2009

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O. Anatole von Lilienfeld
Department of Multiscale Dynamic Materials Modeling, Sandia National Laboratories, Albuquerque, New Mexico 87185-1322, USA
Analytical potential energy derivatives, based on the Hellmann–Feynman theorem, are presented for any pair of isoelectronic compounds. Since energies are not necessarily monotonic functions between compounds, these derivatives can fail to predict the right trends of the effect of alchemical mutation. However, quantitative estimates without additional self-consistency calculations can be made when the Hellmann–Feynman derivative is multiplied with a linearization coefficient that is obtained from a reference pair of compounds. These results suggest that accurate predictions can be made regarding any molecule's energetic properties as long as energies and gradients of three other molecules have been provided. The linearization coefficent can be interpreted as a quantitative measure of chemical similarity. Presented numerical evidence includes predictions of electronic eigenvalues of saturated and aromatic molecular hydrocarbons. ©2009 American Institute of Physics
History: Received 1 September 2009; accepted 27 September 2009; published 22 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164102/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.A-
    Ab initio calculations (atoms and molecules)
  • 34.20.-b
    Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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