The DIRRCI program


Belongs to Relativistic CI part.

This module performs direct RASCI[8] type calculations. The reference wave functions are usually the multi-determinantal wave functions that are obtained in a preliminary COSCI calculation. In one run a number of wave functions that belong to the same irreps of the (abelian) double group are calculated. When one starts with vectors generated by a COSCI calculation or with a single determinant the Davidson Correction[9] will be calculated for the multireference wavefunction. A graphical representation of the CI space is used for the generation of one-electron coupling coefficients[10]. Some tools for finding the most important determinants are available in this module. Recently the generation of natural spinors has been implemented.


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