[Ifeffit] Recommendations for DFT/computational chemistry software?

Matthew Marcus mamarcus at lbl.gov
Mon Aug 12 16:22:19 CDT 2013

One thing I can tell you - it needs a LOT of compute power, and Windows tends to limit you in terms of memory.  I have a machine with 96GB and
can only use 4GB of it because I made the mistake of getting 32-bit Gaussian.  Thus, I can't do any crystals.  Also, unless you get the
parallel option, you end up not using all the cores in a multi-core machine.

On 8/12/2013 1:10 PM, Eric Breynaert wrote:
> 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.
> Regards,
> Eric

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