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Re^3: Regarding basis sets for metal atoms...

Pavlo Solntsev

You can very easily find the answer on page 58 of the official manual, in section "Basis sets". Good luck.


On Sun Apr 13 '14 8:45am, Siddheshwar Chopra wrote
>Dear Pavlo,
>I understand what you are trying to convey. But what is important here is that ultimately we are discussing research. And there are several others on the same forum who respect and enjoy discussing the basics at times. And especially this forum has proved to be very beneficial for researchers like us who don't have any research group or support. I am really thankful to this forum, people like you and Alex sir for understanding our needs and answering in the right manner every time. Going to google etc is something which everyone including me does, before posting questions �here. But at times the validity of the source raises questions. But this forum proves to be a more reliable source and hence apporached.
>The question asked was that LANL2DZ is available as inbuilt basis set or not? I would be glad if I could get that answer.
>Thanks to Pavlo sir for every help.

>On Sun Apr 13 '14 5:31am, Pavlo Solntsev wrote
>>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.
>>On Sat Apr 12 '14 10:31pm, Siddheshwar Chopra wrote
>>>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???


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