[DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule

n.salami at srbiau.ac.ir n.salami at srbiau.ac.ir
Sun Apr 27 17:18:48 CEST 2014


Dear dftb+ users

Good time,

I need to have the onsite energy of hydrogen atom in the hydrogen 
molecule and the hopping parameter between the hydrogen atoms in it.
for this, I have acted as bellow:
I have run dftb calculation for one molecule of hydrogen with length 
bond 0.74 A. After relaxation of the molecule, I have obtained following 
result:

Eigenvalues/eV
-9.25733061
6.06850078


Filling
2.00000
0.00000


So, How can I have the onsite energy and the hopping parameter of a 
molecule(in my study,H2)?
Thanks in advance,
Kind Regards.

Nadia Salami





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