From owner-chemistry@ccl.net Wed Oct 26 10:10:01 2016
From: "Pengchen Ma mapengchen{:}iccas.ac.cn" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: energy sharply changed after CASPT2
Message-Id: <-52462-161025225532-32366-CrBb7T2Hj1q2gv+hhBcqgg(0)server.ccl.net>
X-Original-From: "Pengchen  Ma" <mapengchen]*[iccas.ac.cn>
Date: Tue, 25 Oct 2016 22:55:28 -0400


Sent to CCL by: "Pengchen  Ma" [mapengchen[-]iccas.ac.cn]
Dear all, 
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.
 &CASPT2
 Title
 a-1
 Multistate
 1 1
 frozen
 32
 IPEAshift
 0.25
 Imaginary
 0.1
 Noprop
 End of Input

Any suggestion and information will be appreciated,thank you

Pengchen Ma