HEAT: High accuracy extrapolated ab initio thermochemistry

A theoretical model chemistry designed to achieve high accuracy for enthalpies of formation of atoms and small molecules is described. This approach is entirely independent of experimental data and contains no empirical scaling factors, and includes a treatment of electron correlation up to the full...

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Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2004-12, Vol.121 (23), p.11599-11613
Hauptverfasser:	Tajti, Attila, Szalay, Péter G, Császár, Attila G, Kállay, Mihály, Gauss, Jürgen, Valeev, Edward F, Flowers, Bradley A, Vázquez, Juana, Stanton, John F
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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