From: Axel Kohlmeyer (
Date: Mon Jun 25 2012 - 05:07:47 CDT

On Mon, Jun 25, 2012 at 3:05 AM, MOHAMMAD JAVAD AGHAEI
<> 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.


> Regards
> M. J. Aghaei

Dr. Axel Kohlmeyer
College of Science and Technology
Temple University, Philadelphia PA, USA.