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Different basis sets for different atoms
Henrique C. S. Junior
henriquecsj@gmail.com
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
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Fri Jan 29 '16 7:25pm
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