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Regarding basis sets for metal atoms...
Siddheshwar Chopra
sidhusai@gmail.com
Dear All,
I am for the first time working with metal atoms like Al, Ti, Li etc. I wish to know what all inbuilt basis sets I can use for them? Do we have LANL2DZ inbuilt?? How much computationally expensive is it than 6-31G? Please suggest a trade off one with accuracy and cpu time.
Also can I use Avogadro for a pre DFT optimization? Any tips for working with metal atoms using Firefly would be highly appreciated. Anything important while working with metals??? Regards,
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Sat Apr 12 '14 10:31pm
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