Turbomole: scf_damping not working

[chburger]

For Turbomole
scf_damping: 'medium"

is not working
terminate called after throwing an instance of 'YAML::TypedBadConversion'
what(): yaml-cpp: error at line 7, column 21: bad conversion

Only the Boolean "true" works, which seems obvious from the YAML output.

I am using readuct version 4.1.0 - maybe I need a newer frontend?

[weymutht]

The syntax for the SCF damping for Turbomole has been changed, but unfortunately we forgot to update the manual accordingly. The old syntax proved too unflexible; now, you can exactly specify the damping value, for example:

scf_damping: true
scf_damping_value: 1.5

[chburger]

Thanks so much for your prompt reply! This seems only to set the start value. Can I also set the min value? $scfdamp start=5.500 step=0.05 min=0.10 I guess, I have asked this before. Is there a way to restart with my own control file? Am 31.10.2022 um 12:12 schrieb Thomas Weymuth:

…

The syntax for the SCF damping for Turbomole has been changed, but unfortunately we forgot to update the manual accordingly. The old syntax proved too unflexible; now, you can exactly specify the damping value, for example: ``` scf_damping: true scf_damping_value: 1.5 ```

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[weymutht]

Unfortunately, both things are not possible. As for the damping, "step" is set to 0.05 while "min" is always set to 0.10.