Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

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

Siddheshwar Chopra

Dear Users,

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


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

>Kind Regards,

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

>>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.


[ Previous ] [ Next ] [ Index ]           Mon Apr 2 '18 2:27pm
[ Reply ] [ Edit ] [ Delete ]           This message read 266 times