Learn how to ask questions correctly

Ian Dunn

iansdunn@gmail.com

thanks so much! This was helpful.

On Mon Jan 29 '18 3:30pm, Thomas Pijper wrote

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

>Dear Ian,

>In addition to Michal's answer, I'd like to point you to Firefly's manual. See the full manual for Firefly 8.2.0, pages 63-83. Especially pages 75-76 are relevant to your question.

>

>

>Kind regards,

>Thom

>

>

>On Mon Jan 29 '18 2:26pm, Michal Krompiec wrote

>-----------------------------------------------

>>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

>>----------------------------------------

>>>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.

Tue Jan 30 '18 7:42pm

This message read