Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

any version of Firefly will fail on your input. Actually,
the output file you have attached includes very detailed
information on why this is the case, and how to proceed
in the case of quasi linear dependent basis sets.

This question has been discussed in details multiple times
on the forum, and is documented in the FF documentation on
this server. The simple search over documentation or forum
would easily answer your question, as well as almost all of
your previous questions.

As to geometry optimization with GPUs, as I explained you
previously, GPU support is limited to MP4, and with MP4
you need to use non-gradient optimization.

regards,
Alex Granovsky


On Tue Nov 16 '10 2:24pm, GadievRadik wrote
-------------------------------------------
>Thanks for the answers,

>Unfortunately energy calculations with MP4 for optimized geometry terminated abnormaly.

>In out file (see atach)
>SCF DID NOT CONVERGE...NO MPLEVL=4 CALCULATION.
>Old firefly on �terminated normally.

>Is there a possibility to run geometry ptimization using GPU?