Is there any free quantum chemistry and solid state physics package available for organic semiconductors? (If not, thn, is there any commercial software available to solve the problems of valleytronics, bandgap information, transport properties, denisty of states, etc)
You can always have a look here:
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
For solid (i.e. 3D periodic) you can check out: VASP, ABINIT, CP2K/CPMD, Wien2K, etc.
Danny
Dear Khan,
You may check the followings:
Nanomatch (free software)
http://www.nanomatch.de/index.php/en/8-english
ADF: Powerful DFT Software (One month trial)
https://www.scm.com/
Jaguar/ Schrödinger- Rapid ab initio electronic structure package
https://www.schrodinger.com/jaguar
Hoping this will be helpful,
Rafik
Mr. Khan,
Yes there is.
You can use Gamess-US (http://www.msg.ameslab.gov/gamess/). It is shown a comprehensive manual here: (http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf). In addition, there are available 30 test inputs.
You can employ, in parallel, Gabedit (http://gabedit.sourceforge.net/) preparing your inputs.
Dear Mr. Khan,
As shown above, there are a number of codes you may use and even operate. However, more difficult is about the understanding of the methods, settings and results.
Please be careful when you use any of the codes and try to get a good understanding about its limitation and reliability of the method, etc.
Success.
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