Dear All,
during PBE/def2-TZVPP geometry optimization of a complex I have small oscillations that prevent convergence.
There are several possibilities to manage this problem:
1) optimize geometry with smaller basis set like def-SV(P) and afterwards increase basis set starting from def-SV(P) geometry (I did it and have oscillations for def2-TZVPP basis set);
2) distort the oscillated geometry little bit and start new optimization;
3) like 1, but additionally start from the def-SV(P) wavefunction and not from EHT. However, in this case, one has to add necessary math.functions and 0 coefficients in order to increase the wavefunction from def-SV(P) to def2-TZVPP.
Is it possible to do 3 in Turbomole?
Probably, you have other suggestions how to manage the problem of oscillations?
Thanks!