[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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