The keyword shift of CASPT2 calculations

wangbw bingwuwang at
Wed Nov 19 13:03:25 GMT 2003

Dear Molpro users,

To improve the convergence behavior of CASPT2 calculations, I used the keyword-shift after RS2C, but using the different shift values, it got different total energies and "Energies without level shift correction" in the output file. Which energy can I use or is there any choose condition about the shift value selection?  



Chemistry department
Peking University
Beijing, China

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