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Testing the Firefly v.8 RC build #7341 in NT MPICH SMP variant

Serge Pisarev
serge@org.chem.msu.su

Dear Alex,

The #7341 calculations have shifted the imaginary frequency down to 824.67i, nevertheless, it is still imaginary (the output is attached again). Should I consider the fault in 71G #5618 calculations that had indicated the minimum?
I should also mention that the optimization proceeded in 20 steps for the #5618 calculations, while #7317, #7339 and #7341 all required only 6 steps and gave slightly lower MP2 energies.

With best regards --- Serge.

On Mon Sep 17 '12 9:10pm, Alex Granovsky wrote
----------------------------------------------
>Dear Serge,

>sorry it's our fault. Please try Firefly v. 8.0.0 RC 31 build # 7341

>Kind regards,
>Alex

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