Configuration selection

Configuration selection is have we found among all the alternative configurations the one that best satisfies our objectives Is there something about a composite structure that involves different freedoms... 

Meeting all A.S.M.E. Unfired Pressure Vessel Code requirements, the 80-10" Head permits significantly higher pressures than other configurations selected for the same service. The 80-10 " Head is named for its unique dimensions—the dish radius equals 80% of the head diameter and the inside corner radius equals 10% of the head diameter. These dimensions compare to 100% and 6% respectively for A.S.M.E. F D Heads. 

Total number of spin and symmetry adapted configurations Number of spin and symmetry adapted configurations selected by second-order perturbation theory and treatedvariationally Property calculated with respect to the center of mass. 

The absence of further products, particularly those resulting from -attack on the seleno moiety and those arising from Wagner-Meerwein rearrangements, points to a mechanism involving a non-configurationally selective attack by Cl- or methanol upon the selenira-nium intermediate, as demonstrated below for Cl-. 

Our discussion of the stmcture selection must be somewhat more involved. In part, this is a discussion of a cmcial member of the CRUNCH package, the program entitled symgenn. It possesses a number of configuration selection devices, for the details of which the reader is referred to the CRUNCH manual. The present discussion will focus on the desired outcome of the selections rather than on how to accomplish them. Again, it is convenient to describe these by giving an example, that of the N2 molecule, which will be discussed quantitatively in Chapter 11. 

Example C Liquid and fee Phases of Hard Spheres. The ESPS strategy can also be applied when one of the phases is a liquid [58]. A configuration selected at random from those explored in canonical sampling of the liquid phase will serve as a reference state. Since the liquid and solid phases generally have... 

An implementation of the configuration-selecting multireference configuration-interaction method on massively parallel architectures 95... 

Subfamily, core structure Atom numbering, absolute configuration Selected representatives... 

In compounds containing heavy main group elements, electron correlation depends on the particular spin-orbit component. The jj coupled 6p j2 and 6/73/2 orbitals of thallium, for example, exhibit very different radial amplitudes (Figure 13). As a consequence, electron correlation in the p shell, which has been computed at the spin-free level, is not transferable to the spin-orbit coupled case. This feature is named spin-polarization. It is best recovered in spin-orbit Cl procedures where electron correlation and spin-orbit interaction can be treated on the same footing—in principle at least. As illustrated below, complications arise when configuration selection is necessary to reduce the size of the Cl space. The relativistic contraction of the thallium 6s orbital, on the other hand, is mainly covered by scalar relativistic effects. 

Configuration Selection in Cl Calculations with Subsequent Energy Extrapolation. 

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