суббота, 13 февраля 2016 г.

Why we haven’t yet implemented a GUI for creating input files in Chemcraft

Sometimes the Chemcraft users ask me to implement a GUI for creating input files. GaussView has such a GUI.
I don’t plan to implement such a GUI in Chemcraft, because I never had the need to use it in my research work. To create input files for new jobs, I use my archive of computed jobs; when I need to create a new input file, I take an input file from this archive and modify it.
You can download such an archive here:


This archive contains more than 150 jobs (both input and output files) with different types of computation. Besides these files, the archive contains text files with comments. It also contains some examples of interesting computations with comments, which illustrate the use of quantum chemistry.
This archive is protected with password; to get the password, you need to purchase Chemcraft (the password will be shown in the “Help/License information” window).
I think that implementing a GUI for creating input files can be even harmful, because it will give you a false feeling of easy creation of new jobs; but when you need to create a non-standard job (e.g., a PES scan), this GUI will become useless.
I wrote this statement in our Facebook group, and two persons fully agreed with my conclusion (none disagreed).

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