accurate forces for nonperiodic calculation

Noam Bernstein no... at bollweevil.gdbg.org
Wed Oct 15 17:19:51 UTC 2014


Hi all - I'm trying to do a calculation for a molecule in vacuum, with
the nonperiodic MT solver, and I'd like to get the most accurate
forces I can, and by that I mean with minimal egg-box effects, and
consistent with the energy.

It's an organic molecule, which I'm doing with BLYP and DZVP basis
sets.  What do I need to converge with respect to, and do these values
seem reasonable?

CUTOFF 400 eV
CUTOFF_REL 60 eV

EPS_SCF 1.0e-8 (inner and outer)
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10

I can't use USE_FINER_GRID in &XC_GRID because it conflicts with the
MT solver I'm using.

           thanks,



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