While I was trying to look up LANL2DZ, I found this link on computational chemistry instead. It's quick and dirty as a guide to computational methods and basis sets. Not sure how universally held the page's opinions are, but they sound good enough to me for now.
Also, trying to run crystal structures on The-Program-That-Shall-Not-Be-Named sucks. Right now I've had my share of warning messages (can't do much about them), and my Fermi level energy's oscillating between 10000 and -10000 hartrees*. Wonderful, isn't it?
(I'm actually using a proper solid-state computational program for my proper calculations, but I was wondering how'd TPTSNBN do. Not well, as it turns out.)
*Let me correct that: it's +/- 7 million hartrees. *Not sure of what to say at this point*
Friday, July 10, 2009
Quick Link on Computational Basis Sets
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2 comments:
How does the program do with organics? May be of interest for my research. :)
The-Program-That-Shall-Not-Be-Named (apparently) works with graphite, if that helps.
I've never tried running organics with the program I use (it does HF/LMTO), but it should work (meaning that a calculation should terminate without errors).
There's also VASP (http://cms.mpi.univie.ac.at/vasp/), but I've only heard about it.
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