Questions tagged [dftb-plus]

DFTB+ is a software package that can carry out fast quantum mechanical calculations using the Density Functional Tight-Binding method

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Convergence issues in DFTB+ calculations?

I am trying to calculate the Fermi level of a DNA-graphene system. I was able to get the calculations for graphene and DNA strand to converge separately. However, when I try to calculate the same for ...
Hemanth Haridas's user avatar
2 votes
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DFTB+ parameters for additional atoms

I wonder if anyone here knows about additional atomic parameters and interactions sets for atoms not currently present in the DFTB parameter sets. The parameter sets are located at DFTB parameters. ...
bhopshang's user avatar
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3 votes
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Calculation of DOS from DFTB+?

I am trying to calculate the DOS and PDOS for a graphene-DNA structure. Upon referring the manual, I understand that we need to have charges converged before computing the DOS. Following this, I have ...
Hemanth Haridas's user avatar
6 votes
0 answers

Differences between DFTB3 energy and HF energy [closed]

I was performing DFTB3 calculation with DFTB+ on water monomer. This is my input. ...
Prasanta Bandyopadhyay's user avatar
9 votes
1 answer

How do I create geometry files for carbon nanoribbons and molecular junctions for DFTB+?

I am currently learning DFTB+ using the tutorials on the official website : Carbon Nanoribbons : ...
Mriganka Parasar's user avatar