I am very much familiar with organic molecules DFT calculations by using Gaussian software. but now i want know what are the problems can we solved for Inorganic phosphors. and give me some suggestions to calculate inorganic phosphors like LaEuVO4, LaVO4.......etc in gaussian software.
Joseph S Merola
The introduction of Ln elements really complicate things, but with the use of proper basis sets and setting up the problem properly may allow for some useful information. This thesis seems to be along the lines of what you are asking: http://digitalcommons.wku.edu/cgi/viewcontent.cgi?article=2297&context=theses
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