I optimize single molecule systems in gas phase performing DFT calculations using Gaussian 09 software. In this regard, now I plan to calculate crystal structures, Unit cell of certain systems, Metal oxide complexes where the molecule's structure is not single molecule as such. They exist in form of crystal systems. The ideas/help giving suggestions, methodologies, model input files, basis sets are welcome. Kindly reply me here and also reach me at [email protected].
Can you give more information about the metals you will be using in your crystals? If you've got your crystal structure corrdinates from a x-ray crystallography database file then you don't need to optimize the crystal geometry, you can just start performing further right away.
If not, shade some light on the metal involved, as different metals need different basis set and level of theory. Otherwise if you r crystal structure is big in size start with Hartree Fock Level of theory.
Regards
Ajay Khanna
Mr. Ragavendran,
You shoud use PBC appproach. Inputs can be found here: http://www.cup.uni-muenchen.de/ch/compchem/testindex.html..
Dear Ajay Khana,
Thank you for your reply. I am using some tungston oxides, Zinc sulphides doped with Tantalum like metals. Kindly suggest me the way I have to work along with some example input files, if any.
Regards,
V.Ragavendran
Dear Ivanova,
Thank you for your reply. The link with test files was very useful. When we look into the input files through text viewer, it looks complicated and unable to get the ideas for our files. Can you help me understanding those files.
I think it is better to optimise the assymetric unit of the crystal structure. You may use effective core potential (ECP)method for this purpose. Otherwise, you may follow my last two publications (Dalton Transactions and journal of molecular structure).
@Venkatesan Ragavendran, find the attachment for input file example in Gaussian 09.
Regards
Ajay Khanna
Dear ajay khanna,
Thank you for your reply. How can we confirm the structure of other molecule when we draw it or obtain from other sources, before we start our optimization process? Can you please suggest some way of doing it.
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