VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Jun 25 2012 - 05:07:47 CDT
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On Mon, Jun 25, 2012 at 3:05 AM, MOHAMMAD JAVAD AGHAEI
<mj_aghaei_at_aut.ac.ir> wrote:
> Hi all
>
> I am trying to build parameters for a new molecule using ffTK which uses
> Gaussian for its QM calculations. But I have experience in working with the
> open source code SIESTA and prefer working with it. Is there any method for
> converting the Gaussian input file to SIESTA format and converting the
> results back to Gaussian output format?
siesta cannot perform the calculations you need.
it uses various approximations and neither supports
hartree-fock nor all-electron calculations.
axel.
>
> Regards
> M. J. Aghaei
> mj_aghaei_at_aut.ac.ir
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
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- In reply to: MOHAMMAD JAVAD AGHAEI: "Force Field ToolKit and QM codes other than Gaussian"
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