[molpro-user] two questions about casscf for O2
Ling Tong
yuna at mail.ustc.edu.cn
Thu Jun 9 16:12:29 BST 2005
Dear all users,
I have two questions about casscf calculation.
1. How to understand the output file?
example: in the calculation of O2, using basis=vtz, casscf;mrci
what does the following mean? Is that the number of every orbital? Then what is
the order of orbitals?
Reference coefficients greater than 0.0500000
---------------------------------------------
222220++ 0.9434239
22++2022 -0.1282660
202222++ -0.0739091
2++22-2+ -0.0721380
2+2+2-+2 0.0721380
2+2-2++2 0.0612911
2+-22+2+ -0.0612910
2. If I want to calculate the EA of O2 using the above method, how can I set the
orbitals ? I tried :
wf,17,7,1
occ,3,1,1,,2,1,1
open,1.7
but the result is too bad.
Thank you very much for help!!
Best wishes,
Sincerely,
yuna
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