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Re^6: geometry optimization of the first excited state of the CH2NH2 free radical

Patrick SK Pang

Dear Alex,

Can the input work when firefly 7.1g is used? I found firefly 7.1g could not know "numder=.t.". If using firefly 7.1g, how can I revise the input?



On Thu Apr 18 '13 10:19am, Alex Granovsky wrote

>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,

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