I tried with no success to perform frequency calculations of a periodical system using Gaussian 09 program. If this is not possible, is there any other program that can perform this task?
I think it is possible, though I personally never tried.
There are some other softwares which coud do that: CRYSTAL or Materials Studio
http://en.wikipedia.org/wiki/CRYSTAL
http://accelrys.com/products/materials-studio/
Thanks Marko for mentioning the programs that perform frequency calculations for a periodical boundary.
As I know, for PBC calculation in Gaussian 09, the frequency calculation may be invalid. it means that, structure which is optimized under PBC mode might be a saddle point. unfortunately, this is a lack of the Gaussian 09 module.
Frequency calculations are possible in Gaussian 03. 09. Optimisation of Si crystal and its frequency calculations are already provided in the system. Thanks
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