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Re^3: How to get Hamiltonian of a material?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Users,

Can anyone give me an idea how to derive the hamiltonian (Vib. and Elec.) from the firefly output?

Regards,

On Tue Mar 15 '16 9:57am, Siddheshwar Chopra wrote
--------------------------------------------------
>Sir,
>I need Hamiltonian for both of these.

>Kind Regards,

>On Mon Mar 14 '16 6:26pm, Alex Granovsky wrote
>----------------------------------------------
>>Hello,

>>what type of Hamiltonian do you need? Vibrational? Electronic? Something else?

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Fri Mar 11 '16 12:24pm, Siddheshwar Chopra wrote
>>---------------------------------------------------
>>>Dear All,
>>>I need to knnow the Hamiltonian of Graphene (of certain dimensions). I have performed the ground state optimization+ Hessian calcs. How do I get Hamiltonian for this system from the FIREFLY output? OR, if not directly, is there any method I can use for the same?
>>>Any help would be welcomed.

>>>Regards,


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