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Re^3: FOOF torsional potential

Alexey Nikitin

Many thanks Alex,

Yes, this task is referred to as requiring at least MP6.
At the MP4 molecule dissociates!

I have no experience in XMCQDPT2. Please tell me what for this method means a large basis? What is the smallest of the large can you recommend?
May be 6-311+G(2d,p)?

Best wishes,

On Wed Oct 3 '12 2:32pm, Alexey Nikitin wrote
>Thanks for the reply.

>But does this mean that the problem can not be solved, because the Firefly can not optimize for MP4?
>While the geometry on MP2 clearly flawed.

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