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Re^2: How to assign different Basis sets to different atoms?

Siddheshwar Chopra

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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