CCL: calculating triplet excited state pi-pi*

["이원준" <mathew97(at)hanmail.net>]

Hi,

I tried to calculate triplet excited state pi-pi* of cyclohexenone

at b3lyp/6-31+g(d,p) scf=qc with g98 but i only get error termination

so i've tried same method/same level with scf=dm option but

resulted energy differs too much.

Is there any other option that i can use to get normal termination with correct

energy results?

 

 

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