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Re^8: FOOF torsional potential

Alex Granovsky
gran@classic.chem.msu.su


Dear Alexey,

a similar (but inferior) approach was applied here using CASPT2 and smaller basis set:

http://onlinelibrary.wiley.com/doi/10.1002/qua.560450610/abstract

It still would be useful to test XMCQDPT2 on this molecule.
If I have time, I'll create input file for you.

All the best,
Alex



On Thu Oct 11 '12 11:10am, Alexey Nikitin wrote
-----------------------------------------------
>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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