β Scribed by T.L. Loucks; P.H. Cutler
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Large-scale hlC SW and esternally contracted CI calculations have been performed to determine the metal-l&and distance in fcrroccne. With a basis set of 174 contracted functions, A CJ espansion of more than a million configurations, and a correction for relativistic effects, the computed distance is
The effect of the inclusion of electron correlation at the MP2 level on the MESP topography is investigated. The change is analyzed in terms of the MESP value as well as eigenvalues at the critical point (CP). The pi-bond and lone-pair minima become more shallow and flat, and all the CPs indicating
Hartree-pock wavefunctions and good approximations to the exact wavefunctions are used to demonstrate the effect of electron correlation on the rrtditl density D(rr) and the contours of the density distribution p(rr) in the He isoehrctronic sequence. In genemi, correfation effects diminish as the ch