[Chicago] DFT calculation libraries
shekay at pobox.com
Tue Oct 2 21:41:23 CEST 2012
He says, "looking to perform calculations related to catalyst
performance. not really sure how to describe the specific system, but
basically be me calculating the differences in energies of particular
species on the surface of a catalyst and also when they bond to each
(btw, we've both done a little googling, but some of you are real live
scientists who use python, so naturally I'm asking here)
On Tue, Oct 2, 2012 at 1:26 PM, William Scullin <wscullin at gmail.com> wrote:
> How large and what type system?
> - William
> On Oct 2, 2012 1:06 PM, "sheila miguez" <shekay at pobox.com> wrote:
>> Asking for my brother (he's a chem e grad student).
>> He wants to know what open source software packages exist for DFT
>> (density functional theory) calculations.
>> help a sister out
>> Chicago mailing list
>> Chicago at python.org
> Chicago mailing list
> Chicago at python.org
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