ARGO
A NEW PROGRAM FOR POST-PROCESSING OF GAUSSIAN RESULTS VIA PYTHON SCRIPTS FOR POTENTIAL ENERGY SURFACE ANALYSIS
Authors: Emmanouil Semidalas and Charis Semidalas
A Gaussian 09 output postprocessing utility written
by E.C. Semidalas and C.E. Semidalas
Email: msemidalas@yahoo.com
The program ΑΡΓΩ may be freely distributed, only if this happens unaltered
and in its entirety, including the present notice.
Published papers including work with ΑΡΓΩ should cite
E. C. Semidalas and C. E. Semidalas, ARGO Chemistry Software (2016)
You should download this program from the following link:
ABSTRACT
This software carries the ancient Greek name ΑΡΓΩ (Argo), which was the name of the ship that
built Jason for the Argonauts' travel and expedition.
In this case, the choice of this name symbolizes the effort to achieve the final objective of optimum
utilization of the results from quantum chemical calculations using the GAUSSIAN program.
Our initial goal was to obtain the parameters of conformers in the conformational analysis
performed through the GAUSSIAN program and to illustrate the Potential Energy Surface (PES)
and distinguish the positions of the local minima, global minimum and global maximum.
The big advantage of this program is that it saves enormous working time for high quality graphics
of PES in two and three dimensions. More specifically, when one is to handle very large number of
conformers, the time approaches even several days. For example, with this program we used 361
conformers obtained after conformational analysis of the molecule hydroxytyrosol (HT) and we
constructed the PES in two and three dimensions within a few minutes.
Our code is freely available throughout the academic community with the ambition to be used, to be
supplemented by other scientists, and after some time to become an indispensable tool for the
optimum utilization of the GAUSSIAN results.
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