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Re^5: How to assign different Basis sets to different atoms?

Siddheshwar Chopra

Dear Sir,
I understood this procedure, except what is meant by the following:

N31 6
D   1
1   0.8 1

In the same example, could you replace the "H" atoms with a Gold atom and send me back the new input file? What inbuilt basis set would be good for adding metals? I donot want to use external basis set. Of course the inbuilt one should provide necessary accuracy. How do I mention 6-31G (d,p) in the same format?


On Wed Jan 22 '14 1:44pm, Alex Granovsky wrote

>below please find a sample input file:


Dnh       6

CARBON      6.0     -1.209256337        -0.698164472         0.000000000
 N31 6
 D   1
 1   0.8 1

HYDROGEN    1.0     -2.150060743        -1.241338149         0.000000000
 N31 6


>Kind regards,
>Alex Granovsky
>On Mon Jan 20 '14 10:18am, Siddheshwar Chopra wrote
>>Dear Sir,
>>Somebody please help me and provide me a sample file using which I can Specify different basis set to different atoms. I have earlier successfully called external basis set, but I fail to understand this concept.

>>On Mon Jan 13 '14 12:16pm, Siddheshwar Chopra wrote
>>>Respected Alexei Popov,
>>>Thank you for the valuable suggestion shared. I would be grateful if you could provide me a sample input file.. Say for a graphene sheet terminated with hydrogens..

>>>On Sat Jan 4 '14 5:04pm, Alexei Popov wrote

>>>>you should directly specify basis sets in $data group on per atom basis.


>>>>On Fri Jan 3 '14 12:44pm, Siddheshwar Chopra wrote
>>>>>Dear Sir,
>>>>>I am working on Graphene. I want to replace C atoms by heavier atoms. I want to use specific basis set for specific atoms. Please tell me how to do it and I would be grateful if you send me a sample input file for the same. I wish to run HESSIAN jobs.


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