Accurate ab initio energy gradients in chemical compound space

von Lilienfeld, O. Anatole. (2009) Accurate ab initio energy gradients in chemical compound space. Journal of Chemical Physics, 131 (16). p. 164102.

PDF - Published Version

Official URL: http://edoc.unibas.ch/53255/

Downloads: Statistics Overview


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. (C) 2009 American Institute of Physics. [doi:10.1063/1.3249969]
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article -- The final publication is available at AIP, see DOI link.
Identification Number:
edoc DOI:
Last Modified:02 Mar 2018 11:14
Deposited On:25 Jan 2017 13:25

Repository Staff Only: item control page