A NOVEL MCSCF METHOD USING CONFIGURATION-GROUPS: APPLICATION TO THE SCATTERING PROBLEM: $N + O_{2} \rightarrow NO + O$

dc.creator	Das, G.	en_US
dc.creator	Wahl, Arnold C.	en_US
dc.creator	Benioff, P.	en_US
dc.date.accessioned	2006-06-15T13:49:18Z
dc.date.available	2006-06-15T13:49:18Z
dc.date.issued	1976	en_US
dc.identifier	1976-TB-13	en_US
dc.identifier.uri	http://hdl.handle.net/1811/9818
dc.description	$^{1}$ V. V. Walatka, Jr, M. M. Labes, and Jerome H. Perlstein, Phys. Rev. Lett. 31 1139 (1973).	en_US
dc.description	$^{2}$ Physics Today, June 1975, p. 17.	en_US
dc.description	Author Institution: Chemistry Division, Argonne National Laboratory	en_US
dc.description.abstract	An MCSCF method is described in which groups of configurations with frozen ""internal"" mixing coefficients are linearly combined and optimized. Such a formalism is found to reduce the computational efforts drastically while retaining chemical accuracy. The method is illustrated for the reaction $N + O_{2} \rightarrow NO + O$.	en_US
dc.format.extent	65987 bytes
dc.format.mimetype	image/jpeg
dc.language.iso	English	en_US
dc.publisher	Ohio State University	en_US
dc.title	A NOVEL MCSCF METHOD USING CONFIGURATION-GROUPS: APPLICATION TO THE SCATTERING PROBLEM: $N + O_{2} \rightarrow NO + O$	en_US
dc.type	article	en_US