[molpro-user] some question about the CASSCF/MRCI of the excitated state of O2

[Ling Tong]

Dear all users,

I have a urgent question about the CASSCF/MRCI calculation of excitated state of
O2. Please teach me how to solve it. I am very grateful for your kind help!!

With calculation of different symmetry, state and spin, I find that the first
excitated state is 1.1 and 1.4, the second excitated state is 2.1 and the third is
1.8, is that right? 

Now I want to calculation the second excitated state only. How can I write the
input file? 

I have tried the following, I wonder whether it is right.
hf
wf,16,1,0
set,state=2
casscf
mrci

In the output file, Reference coefficients greater than 0.0500000
 ---------------------------------------------
 22222020          -0.6602408   0.6523411
 22222002           0.6602408   0.6523411
 22202022           0.1376040  -0.1645180
 22022022          -0.1376040  -0.1645180
 2+2+2-2-          -0.0633604   0.0576398
 2++22--2           0.0633604   0.0576397
 22220022           0.0000000  -0.0631207
 2+2-2+2-          -0.0628380   0.0611710
 2+-22+-2           0.0628380   0.0611710
 20222202          -0.0555483  -0.0548570
 20222220           0.0555483  -0.0548569
 
Then what is the electron arrange of the second excitated state of O2 ? 

Thank you very much. 

Sincerely,
yuna