Dear all,
I am soon to embark on a series of optimizations and harmonic frequency calculations for a set of molecular solids (mostly C, H, N, O organics). I have been combing this forum for advice, and would like to check that the following are general best practices for these calculations. Any advice and corrections greatly appreciated!
I plan to use PBE-D3(BJ)/DZVP-MOLOPT-SR-GTH.
I believe I understand how to select CUTOFF and REL_CUTOFF, and plan to use EPS_SCF 1E-8.
It seems best to use NLCC pseudopotentials with GPW, correct?
Also use smoothing? If so, which is recommended?
Use USE_FINER_GRID, or not?
If using GAPW, still use NLCC?
Same questions regarding smoothing and USE_FINER_GRID.
I have read that extremely tight convergence on the geometry is recommended. Do the following seem appropriate?
MAX_FORCE 4.5E-6
RMS_FORCE 3.0E-6
MAX_DR 3.0E-5
RMS_DR 1.5E-5
Anything else experienced users might wish to share? I appreciate any advice as it could save me a ton of time benchmarking various options.
Thank you,
Eric