MULTIPLE SOLUTIONS OF COUPLED-CLUSTER EQUATIONS - AN APPLICATION TO MOLECULAR AUGER-SPECTRA

A method of determining the multiple solutions of nonlinear multirefer ence coupled cluster (MRCC) equations using the recently introduced ei genvalue independent partitioning (EIP) technique has been applied in this work to find out the Auger diagram and shake-up satellite states of NH3, PH3, and HCl at ab initio level. The diagram states are fully size extensive, and the satellites are nearly size extensive with resp ect to the electrons in a molecule. Strong correlation effects were ob served in the states involving inner valence orbital. In most cases, g ood agreement between the EIP/MRCC results and the experimental and pr evious theoretical works was found. In particular, controversies about the correct positions of some Auger states have been thoroughly discu ssed.