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Re^5: geometry optimization of the first excited state of the CH2NH2 free radical

Alex Granovsky
gran@classic.chem.msu.su


Hello,

On Thu Apr 18 '13 9:14am, Patrick SK Pang wrote
-----------------------------------------------
>Dear Alex,

>Also, I want to make sure that ISTATE=1 in CIS requests the calculation on the first excited state. However, in GUGA, IROOT=2 triggers the calculation on the first excited state. Right?

Yes you are correct.

Kind regards,
Alex


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