Michal Krompiec
michal.krompiec@merckgroup.com
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
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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.