Google Answers: Omega state assignment in Molpro

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Q: Omega state assignment in Molpro ( No Answer, 0 Comments )

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Subject: Omega state assignment in Molpro
Category: Science > Chemistry
Asked by: mitra-ga
List Price: $20.00

Posted: 19 May 2003 17:47 PDT
Expires: 18 Jun 2003 17:47 PDT
Question ID: 206081

I'm wondering if I could get help in solving my following problem in
Molpro.

I'm having problem in assigning omega (spin-orbit) states done in my
calculation on top of CASSCF of the system I+O2. I've total 96 omega
states in C2V symmetry and they are of 1/2, 3/2, 5/2, 7/2, 9/2. I've
done all my calculations in Molpro and am wondering what is the
process for checking 1/2 and 3/2 omega states generated from  quartet
sigma, doublet pi. I would greatly appreciate if you could provide
some help. Please let me know if you have any clarifying question.

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