A colleague of mine suggested to use TPSSh as a functional. Since I am applying Grimme's D3 dispersion correction by default, I was surprised that it wasn't implemented in the standard density functionals, cf. Gaussian Manual (Copy @ The Internet Archive).
Since I might not be the only one to come across that: How can I use dispersion correction with TPSSh (or other non-implemented functionals) in Gaussian 16?
In principle the following route section is in use:
#P TPSSh/def2TZVP ! verbose, method/ basis set EmpiricalDispersion(GD3BJ) ! Switch on D3 with Becke-Johnson damping opt(MaxCycle=100,VeryTight) ! Run optimisation int(ultrafinegrid) ! use finer grid for dfa
Related Error is if attempted:
R6DS8: Unable to choose the S8 parameter, IExCor= 2523 IXCFnc= 35 ScaHFX= 0.100000 IDFTD=4 Error termination via Lnk1e in [...] g16.b01_bin/l301.exe at Thu Oct 4 18:59:24 2018.
But it could also be the
a2 parameter. If zero-damping is used, then it could also be