CCL: energy sharply changed after CASPT2
- From: "Pengchen Ma"
- Subject: CCL: energy sharply changed after CASPT2
- Date: Tue, 25 Oct 2016 22:55:28 -0400
Sent to CCL by: "Pengchen Ma" [mapengchen[-]iccas.ac.cn]
Recently I used MOLCAS to do a caculation,but the energy gap are lagerly
different between RASSCF and CASPT2.Besides,DFT calculation result is the same
with RASSCF. In consideration this result,I wonder if I choosed a wrong active
space or some input error I ingnored?or other reasons?
Here is the input file of CASPT2.
End of Input
Any suggestion and information will be appreciated,thank you