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Re^3: MP2/6-311G**

gensz
genoffrie@gmail.com


On Mon Feb 13 '12 3:58pm, gensz wrote
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>On Mon Feb 13 '12 3:00pm, sanya wrote
>-------------------------------------
>>On Mon Feb 13 '12, gensz wrote
>>------------------------------
>>>I'm having a problem with calculating the energy for MP2/6311-G**
>>>because this is what it says when i run the input file : ILLEGAL EXTENDED BASIS FUNCTION REQUESTED

>>Please show the head of the input file. In particular, group $GBASIS is of interest.

But, i cannot perform vibrational analysis  using ROHF gradients at MP2/6-311++G** because, it will state that the gradient is for RHF MP2 runs only..can you help me run a vibrational analysis at MP2/6-31G** and optimize my radical structures at MP2/6-31G**?....


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