Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^3: Using external basis sets

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.


[ Previous ] [ Next ] [ Index ]           Tue Jan 30 '18 7:42pm
[ Reply ] [ Edit ] [ Delete ]           This message read 126 times