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Re^6: FOOF torsional potential

Alex Granovsky
gran@classic.chem.msu.su


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


On Tue Oct 9 '12 11:44am, Alexey Nikitin wrote
----------------------------------------------
>Thanks a lot.

>Sorry to bother you, but I did not manage to control XMCQDPT2.
>Could you be so kind to give an input example for ground state?
>
>
>---------------------------------------------
>>Dear Alexey,

>>sorry for some delay on my side.

>>>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)?

>>I would rather recommend aug-cc-pVTZ

>>All the best,
>>Alex


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