[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 :
but the result is too bad. 

Thank you very much for help!!
Best wishes,

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