[Ifeffit] Recommendations for DFT/computational chemistry software?

Eric Breynaert Eric.Breynaert at biw.kuleuven.be
Mon Aug 12 15:10:59 CDT 2013

Dear Scott,

The answer to this question depends on the compounds you're interested
with and probably also on the software you have access to.  In principle
all computational chemistry software can export a molfile of the
optimised structure. Using xyz coordinates in the molfile you can easily
rig a feff input file.

Best advice is probably to get in touch with a molecular modelling group
and ask them to do the structure optimisations. If that's not an option,
you could try Gaussian. Fairly expensive, but in combination with
Gaussview it's reasonably easy to get the structure optimisation going.
Gamess should do the trick for free. ADF is also an option and VASP can
even handle periodic systems decently.  But as i said initially, the
best advice is to collaborate with a good molecular modelling group.



Eric Breynaert
Centrum voor Oppervlaktechemie en Katalyse
Departement Microbiële en moleculaire systemen (M²S) - KU Leuven
Kasteelpark Arenberg 23 - bus 2461
B-3001 Leuven

Tel: +3216321598
Fax: +3216321998

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