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. mam 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