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

Ling Tong yuna at mail.ustc.edu.cn
Sun Jun 12 20:47:55 BST 2005

```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

```