Hello everyone,
i am new learner of DFT theory...my work is on protein -drug chemistry...i want to work on DFT ..so from where should i start ?(sp. for basic theoritical portion)...and lastly which software use for it ?plzzzz help me
Hi,
As far as i know Molecular Modeling Suite Schrodinger is having a module to perform DFT studies.
and for knowledge you can go through the following links.
http://newton.ex.ac.uk/research/qsystems/people/coomer/dft_intro.html
https://www.uam.es/personal_pdi/ciencias/jcuevas/Talks/JC-Cuevas-DFT.pdf
The basics of DFT can be probably best learned by using one of the books, like "Density Functional Theory: A Practical Introduction", "A Chemist's Guide to Density Functional Theory, 2nd Edition". For starters I would, however, suggest to definitely read one of the best books on modelling: "Molecular Modelling: Principles and Applications" by Leach (there is a chapter on DFT which for many applications should be enough).
For software, see the exhaustive lost of DFT-supporting software at: https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software . There are both free and commercial programs listed there. Those most commonly used are: dalton, gamess, gaussian, nwchem and orca. They have all very similar basic features, but can vary in the number of DFT functional implemented as well as in the number of properties that can be calculated.
You can use Gaussian 09 for DFT calculations. The details of the method you can find on this website
http://www.gaussian.com/g_tech/g_ur/k_dft.htm
And you can also read 'Introduction to Computational Chemistry' by Frank Jenssen.
Dear Prabhu and Bartosz
thank you so much for giving me such useu information...i wil try
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