Subject: EA calculation in molpro

From: "Ding Xunlei" <dxl^at^ustc.edu.cn>
Date: Sun, 10 Jul 2005 11:56:24 +0800

Dear All#:

How to calculate EA in molpro with CASSCF method?
I want to calculate the EA of O2 using the input file below.
But the result is: 
OPTG            CASSCF          HF-SCF          OPTG            CASSCF          HF-SCF
-149.70622861   -149.68659926   -149.63128302   -149.75931902   -149.75928830   -149.65358218
The energy of O2- is higher than O2.
What's wrong ?

***,O2
geometry={O1;
          O2,O1,R }
R=1.213 ang
basis={
spdf,o,avtz;c;
}

hf
wf, 16, 4, 2
casscf
optg

hf
wf, 17, 6, 1
casscf
optg

---

    Thank you for your help!

Yours sincerely, 				
Ding Xunlei
2005-07-10
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