Alexey Nikitin
agilemolecule@gmail.com
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,
Alexey
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.
>