Dissociation of ground and nσ states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections

Extended complete active space self-consistent field (CASSCF), multireference configuration interaction with singles and doubles (MR-CISD), and multireference average quadratic coupled cluster (MR-AQCC) calculations have been performed on the ground (S0) and first excited (nσ*,S1) states of the CF3C...

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Veröffentlicht in:	The Journal of chemical physics 2007-10, Vol.127 (16)
Hauptverfasser:	Lucena, Juracy R., Ventura, Elizete, do Monte, Silmar A., Araújo, Regiane C. M. U., Ramos, Mozart N., Fausto, Rui
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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