The ABINIT Users Mailing List ( CLOSED )

[jshultz@nas.edu]

Hello,

I’m looking for a method to predict transition state structures of reaction 
intermediates. Reason is I’m developing a method to identify catalytic 
interactions based on structure data. Ultimately I hope to use these methods 
to datamine public databases of protein and other molecular structures for 
new catalysts in water splitting hydrogen production and identify an 
efficient alternative to fossil fuels. However before I can get to that, I 
need the right tool to model reactions. Some tell me quantum monte carlo and 
others tell me DFT. Can Abinit make estimates on reaction transition state 
structures? If so what parameters are necessary?

You can check out my project http://hydrogenathome.org

Happy holidays!