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2. A quick tour
Settings for SCF convergence and special COSMO selections (recommended only for expert users) can also
be found in the method section.
Energy and/or density convergence criteria can be entered in this panel. A density convergence criteria is
useful for properties and methods that need a very accurate density like post-Hatree-Fock methods or
TDDFT.
Note that the format of the parameters is different: The exponent has to be entered for the energy
convergence while the density convergence threshold is a total number like 1d-8 (use d instead of e like 1e8, because TURBOMOLE reads them in as double precision number). This difference is due to the fact that the
two corresponding
TURBOMOLE keywords, $scfconv and $denconv in the control file are have to be given
exactly like this – so TmoleX here tries to help to understand the default
TURBOMOLE input.
Changing the default DIIS damping settings might be needed for complicated electronic structures like
transition metal compounds. If the energy does not converge within many SCF iterations, the DIIS damping
factors should be increased. See the
TURBOMOLE manual for details about DIIS.
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