VMD-L Mailing List

From: MOHAMMAD JAVAD AGHAEI (mj_aghaei_at_aut.ac.ir)
Date: Mon Jun 25 2012 - 02:05:41 CDT

​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?

Regards
M. J. Aghaei
mj_aghaei_at_aut.ac.ir