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Re^7: FOOF torsional potential

Alexey Nikitin
agilemolecule@gmail.com

Thanks a lot.
But once it comes to such things, this is clearly beyond of my understanding.
So I focus on the DFT.


On Wed Oct 10 '12 9:36pm, Alex Granovsky wrote
----------------------------------------------
>Dear Alexey,

>sorry for delay on my side.

>Basically, this is the problem of selecting proper active space
>for the underlying CASSCF. The rest is quite often more or less technical.
>If you have an input for MCSCF for this system
>I'll show you how to convert it to XMCQDPT2 input.

>All the best,
>Alex
>

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