Journal article

Relative energy computations with approximate density functional theory - A caveat!


Authors list: Schreiner, PR

Publication year: 2007

Pages: 4217-4219

Journal: Angewandte Chemie International Edition

Volume number: 46

Issue number: 23

DOI Link: https://doi.org/10.1002/anie.200700386

Publisher: Wiley


Abstract: 

Common and broadly used density functional theory (DFT) implementations do not properly account for medium‐range electron correlation. The resultant errors in energy calculations, for example, for simple hydrocarbon isomers, can be large and increase with increasingly larger structures.




Citation Styles

Harvard Citation style: Schreiner, P. (2007) Relative energy computations with approximate density functional theory - A caveat!, Angewandte Chemie International Edition, 46(23), pp. 4217-4219. https://doi.org/10.1002/anie.200700386

APA Citation style: Schreiner, P. (2007). Relative energy computations with approximate density functional theory - A caveat!. Angewandte Chemie International Edition. 46(23), 4217-4219. https://doi.org/10.1002/anie.200700386


Last updated on 2025-21-05 at 15:22