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

[n.salami at srbiau.ac.ir]

Dear users,

Good time,
I want to calculate the current change of a sensor due to adsorbing a 
target molecule.
I need to have the onsite energy and the hopping parameter of adsorbed 
molecule. I have the stable configuration of the adsorbed molecule near 
the sensor (exact distances and angles between them) from first 
principle study in papers.
For this (for having the onsite energy and the hopping parameter) Can I 
do as bellow?
I want to do dftb+ calculation for the adsorbed molecule in a big box 
(only for a one molecule ) with its bond length after the adsorption. Is 
it correct for that goal?


I would be really thankful for any help.
Best regards.
Nadia