Q. How to generate the higher-order linked operators in the SAC-CI general-R calculations

 

A. The higher-order (more-than-triple) linked operators are generated by the exponential generation algorithm in the single point energy calculation by default. The highest R is specified by MaxR(<=6).

"FullRGeneration" option requests to generate all higher-order linked operators in general-R with MaxR<=4 and then to perform perturbation selection.