A flexible correlation group table (CGT) method for the relativistic configuration interaction wavefunctions

Abstract

A generalized correlation group table (CGT) method is described for the relativistic configuration interaction (RCI) wavefunctions of molecules containing heavy atoms. In this method first four keywords are defined and two properties are discussed in terms of spectroscopic states and double group theory. These definitions and properties are then used to summarize six principles to stipulate the relationship among relativistic states, nonrelativistic states, as well as RCI configurations. The definitions, properties, and principles comprise the generalized CGT method, which facilitates the classification and assignment of the RCI wavefunctions, and thus, provide a general technique for complex systems containing several open shells. Finally, the techniques are exemplified with a few computational models.