I am looking to simulate IR frequencies of cement materials for deeper understanding of the vibrational modes.
Even though there are many papers in simulating different cement characteristics, I haven't come across much papers with simulating vibrational frequencies of C2S, C3S, C-S-H (in different forms) etc.
I would be grateful if you could kindly let me know typically which software (preferably in Windows platform) can be used to simulate vibrational frequencies of cement materials.
From what I know, GULP, VASP and CASTEP are the most preferred. Any suggestions on this would be of great help.
Regards.
In short you need a DFT software with plane waves, that can simulate sufaces with persiodic boundary conditions. The most commonly software used to do that is vasp, castep, quantum espresso, siesta, abinit, cpmd and cp2k - all come with great manuals/tutorials and many examples of use.
I agree with Prof. Trzaskowski. Perhaps, there might be couple of things to add.
You mentioned that you prefer a software on Windows platform. In my experience, you get the best performance from most if not all quantum chemistry packages with Unix. For some of the software, Windows is not even an option so my suggestion is not to limit yourself with Windows.
The other issue is the cost of the software package (license). For example, I am using Castep for my research and I am quite happy with it. Unfortunately, it is quite expensive (outside UK). On the other hand, Quantum espresso's license is free (and I believe, quite appropriate for your case) but you are lacking fancy user interface, technical support, etc.
Most of the mainstream solid state physics/chemistry packages are listed in the answer above. If you want a more detailed list, Wikipedia has a nice page for that. In there, you can learn some general features of the packages and the information about licenses (GPL, academic or commercial).
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
Thanks Dr. Bojidarka, Actually Gaussian is not that competent for full crystal simulations.
CRYSTAL09 / CRYSTAL14 can do that, but I have not found any paper which has dealt with simulating IR frequencies of cement materials using this software. That's why I was wondering.
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