Multireference configuration MRSDCI

MRSDCI multireference configuration interaction with single and double excitations... 

MP (n = 2-4) n-th order of Mpller-Plesset correlation energy correction MRSDCI multireference single - - double configuration interaction... 

H + CH2 CH3 This reaction has been the subject of several experimental [11] and theoretical studies [12]. The published theoretical work calculated portions of the hindered rotation barriers for different values of Rh-C Ihe distance of the attacking H from CH2. This calculation employed a tzp basis set [13] with an multireference singles and doubles configuration interaction (MRSDCI) wavefunction and was carried out with the COLUMBUS program system [14]. This work has now been supplemented by a much more extensive mapping of the hindered rotational potential with a less expensive dzp basis set [13], Tests show that Vtr is not sensitive to dzp or tzp basis set selection. 

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