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Questions tagged [dftb+]

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6 votes
1 answer
75 views

May I use a DFTB+ result as initial guess for HF or DFT in PySCF?

I would like to use the result of a DFTB+ calculation as an SCF initial guess calculation in PySCF. Is there a way to generate the density matrix of the converged calculation and read it with PySCF to ...
rbw's user avatar
  • 273
1 vote
1 answer
78 views

What is the best way to optimize molecules with 8000 atoms. This includes C,H,O,N,Si

My molecule includes C,H,O,N,Si
AKM's user avatar
  • 11
5 votes
1 answer
111 views

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