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Re^3: How to assign different Basis sets to different atoms?

Siddheshwar Chopra
sidhusai@gmail.com


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.

Regards,


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..

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

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

>>regards,
>>Alexei

>>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.

>>>Regards,


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