Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Different basis sets for different atoms
Henrique C. S. Junior
Dear Firefly list,
This is my first attempt using Firefly, so, I'm sorry if this is a simple question.
I'm usually working with transition metals and I, in fact, did some calculations using ORCA and NWchem before with TPSS/Def2-TZVPP for the heavy atoms and Def2-SVP for the light ones; now, I want to use Firefly to analyze NBOs and NAOs, so my question is: Does Firefly have the functional TPSS implemented? I remember to read in some place that Firefly does not have Def2-* basis set implemented, can someone provide me an example on how to use external basis sets and how to set them for each atom?
Thanks in advance
Fri Jan 29 '16 7:25pm
This message read 363 times