Alex Granovsky
gran@classic.chem.msu.su
below please find a sample input file:
----------------------------------------- $DATA C6H6 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 $END -----------------------------------------
Kind regards,
Alex Granovsky
On Mon Jan 20 '14 10:18am, Siddheshwar Chopra wrote
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>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
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>>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,