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Re^4: Interpretation of CASSCF/XMCQDPT results

Alex Granovsky
gran@classic.chem.msu.su


Dear Gena,
Dear Sanya,

actually, for optimal performance, one needs to add some
extra keywords to the input file. It's a bit tricky at moment.
Please contact me directly if you are interested.

Kind regards,
Alex Granovsky


On Fri Jan 13 '12 2:18am, Gena wrote
------------------------------------
>On Fri Jan 13 '12 1:49am, sanya wrote
>-------------------------------------
>>>

  • The beta version of Firefly v. 8.0.0 can run XMCQDPT2 in parallel.

    >>WOW!!!!!!!! Great! how can I activate this option?

    >XMCQDPT runs in parallel like any other job now, I guess. In my case I didn't need to modify anything (well, I deleted MKLNP=... option to avoid regression due to multithreading)


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