INDEX configuration-interaction

A requirement for scatter/gather hardware and other aids to sparse matrix handling has been indicated, specifically in the case of SCF calculations and in the sort phase of the 4-index transformation. The requirement will, we suspect, be even more severe in the case of Configuration Interaction calculations. 

We now turn our attention to the case where configuration interaction is carried out with respect to a multireference function. The index A will be... 

The intrinsic safety is however affected by both the process equipment and the properties of the chemical substances present in the process. Therefore also the index should reflect this fact. We have included parameters into the list (Table 5) to represent the process aspects of the inherent safety. These parameters are the type of equipment involved and the safety of process structure which describe the process configuration from a system point of view. Also a third parameter to describe the interaction (reactivity) of the chemicals present in the process has been included, since this is an obvious source of risk. 

Equation [1] is an internally contracted configuration space, doubly excited with respect to the CAS reference function 0) = G4SSCF) one or two of the four indices p,q,r,s must be outside the active space. The functions of Eq. [1] are linear combinations of CFs and span the entire configuration space that interacts with the reference function. Labeling the compound index pqrs as (i or v, we can write the first-order equation as... 

I. Biaggio, P. Kerkoc, L.S. Wu, P. Gunter, and B. Zysset, Refractive-indexes of orthorhomhic KNbOs Phase-matching configurations for nonlinear-optical interactions, Journal of the Optical Society of America B 9(4), 507-517 (1992). 

Fig. 1. Configurational index a versus ax for self-interacting chains on face centered...

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