We are planning to use free software (Quantum Espresso, VASP or others) because of budget cuts and inability to buy commercial packs. So can we publish these calculations along with the synthetic part for explaining the results obtained?
Completely normal. Quick search brought up many articles using Quantum Espresso specifically published in journals like Journal of Physics D and Physical Review B, even Physical Review Letters well above that impact factor range.
Many would argue that using free (open) code can be even preferable regarding the repeatability of the calculations.
Note that VASP requires a paid institutional license, but maybe you do have access to that.
It's normal. There are a lot publications using free software like Abinit, Elk,....etc. So, a lot of papers have been published in this context in journals with (2-3 impact factor,)
Mohammed Hocine Tedjini
thank you! currently we are using ORCA for calculations and Avogadro for visualization. both programs and free and have open code.
In my opinion, quantum espresso is the best. Quantum espresso allows you to do a wide range of research projects.
It is normal. The key point is how well we convince the readers and discuss the results as well as summarize them.
Shibghatullah Muhammady thank you!
currently I am finalizing my manuscript centered around the quantum mechanical calculations with ORCA (free software).
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