A restricted-open-shell complete-basis-set model chemistry

A restricted-open-shell model chemistry based on the complete basis set-quadratic Becke3 (CBS-QB3) model is formulated and denoted ROCBS-QB3. As the name implies, this method uses spin-restricted wave functions, both for the direct calculations of the various components of the electronic energy and...

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Veröffentlicht in:	The Journal of chemical physics 2006-09, Vol.125 (9), p.094106-094106-16
Hauptverfasser:	Wood, Geoffrey P. F., Radom, Leo, Petersson, George A., Barnes, Ericka C., Frisch, Michael J., Montgomery, John A.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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