[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
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