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Re: Regarding basis sets for metal atoms...

Pavlo Solntsev
pavlo.solntsev@gmail.com


Dear Siddheshwar Chopra.

I think a very important tip is to read a book and the manual and do some search here and in google if needed.
You should understand, FF is a tool in quantum chemistry. If you buy a hammer, would you expect to get an instruction how to build a house or ship? You should have clear understanding what you are doing and why. Otherwise, it doesn't make any sense to do something. 90% of your questions were very well described in this forum/manual and google.
If you have a problem with using of FF to solve some problem, fill free to post. People will be very helpful to help you.

Good luck.
Pavlo.




On Sat Apr 12 '14 10:31pm, Siddheshwar Chopra wrote
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>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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