6 votes
Accepted

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

Not that I am aware of. Hégély and Kállay studied the accuracy of tight-binding initial guesses in Int. J. Quantum Chem. 122, e26782 (2021) and found that the tight-binding guess has a similar level ...
Susi Lehtola's user avatar
  • 19.1k
3 votes

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

First, "best" is ill-defined. The best method would be full configuration interaction at the complete basis set limit including fully relativistic and quantum field theoretical corrections; ...
Susi Lehtola's user avatar
  • 19.1k
1 vote

Calculation of DOS from DFTB+?

The OP found the comment by Greg helpful: "1) Giving us kpoint meshes without telling actual dimensions is not really helpful. You may want to share the unit cell size. Is it 0.1 nm? 1? 10? 2) ...

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