## Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

** 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.LIBAnd 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

----------------------------------------

>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.

Mon Jan 29 '18 2:26pm

This message read **213** times