Journalartikel
Autorenliste: Schreiner, PR
Jahr der Veröffentlichung: 2007
Seiten: 4217-4219
Zeitschrift: Angewandte Chemie International Edition
Bandnummer: 46
Heftnummer: 23
DOI Link: https://doi.org/10.1002/anie.200700386
Verlag: Wiley
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.
Abstract:
Zitierstile
Harvard-Zitierstil: 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-Zitierstil: 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
