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Re: Using external basis sets

Michal Krompiec
michal.krompiec@merckgroup.com


You need to save the file with basis set definition, and make its location known to the firefly executable, as in this example from my SLURM script:
mpirun -n $SLURM_NPROCS   /path-to-firefly/firefly820  -i $1 -o $2  -t $SCRATCH  -ex  /path-to-firefly/ -r -p -f -stdext -b /path-to-basis-sets/AHLRICHS.LIB

And then, in the input file, you can just refer to the basis set name:
$BASIS EXTFIL=.t. GBASIS=TZVP $END

You can download pretty much any published basis set from this page https://bse.pnl.gov/bse/portal, just select GAMESS-US format.

Best wishes,
Michal




On Mon Jan 29 '18 0:15am, Ian Dunn wrote
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>On the Firefly downloads page, there are .txt files for several def2-XVP basis sets contributed by Thomas Pijper. Can someone point out a reference that explains how to use such basis sets in Firefly calculations?  In particular, I am looking for instructions on how to setup an input file so I can use these basis sets.On the Firefly downloads page, there are .txt files for several def2-XVP basis sets contributed by Thomas Pijper. Can someone point out a reference that explains how to use such basis sets in Firefly calculations?  In particular, I am looking for instructions on how to setup an input file so I can use these basis sets.
On Mon Jan 29 '18 0:15am, Ian Dunn wrote
----------------------------------------
>On the Firefly downloads page, there are .txt files for several def2-XVP basis sets contributed by Thomas Pijper. Can someone point out a reference that explains how to use such basis sets in Firefly calculations?  In particular, I am looking for instructions on how to setup an input file so I can use these basis sets.On the Firefly downloads page, there are .txt files for several def2-XVP basis sets contributed by Thomas Pijper. Can someone point out a reference that explains how to use such basis sets in Firefly calculations?  In particular, I am looking for instructions on how to setup an input file so I can use these basis sets.


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