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Re^3: FOOF torsional potential

Alex Granovsky
gran@classic.chem.msu.su


Dear Alexey,

taking apart the chemical problem itself, you can perform
these calculations with Firefly v. 8.0.0 RC using its numerical
gradients features which are described here.
These types of jobs benefit of the use of XP modes.

Please find attached sample input file for MP3 and MP4(full) scans,
as well as parts of the outputs. In particular, MP4 behaves extremely
badly. I'd recommend to use XMCQDPT2 with large basis sets to get reliable data.

Kind regards,
Alex Granovsky




On Wed Oct 3 '12 2:32pm, Alexey Nikitin wrote
---------------------------------------------
>Thanks for the reply.

>But does this mean that the problem can not be solved, because the Firefly can not optimize for MP4?
>While the geometry on MP2 clearly flawed.
>

This message contains the 277 kb attachment
[ foof.rar ] FOOF


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