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What is the simplest way (or least complicated way) to generate parameter files (.skf) to be used with DFTB+, for example?

Assuming I want to be able to reproduce geometries for a certain type of molecules, how would I go about it?

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  • $\begingroup$ There is no reliable black-box method for SK parameters. There are some useful tools, but even with those a reliable parameter set requires lot of work. $\endgroup$ – Greg Jul 21 at 14:45
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    $\begingroup$ Do you care to elaborate on the useful tools and the kind of work required? $\endgroup$ – Raphaël Jul 21 at 16:25
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    $\begingroup$ You can check out Hotbit (github.com/pekkosk/hotbit) and corresponding documentation and code examples, or automatic ("automatic"?) parametrization by SKOPT (bitbucket.org/stanmarkov/skopt/src/master) or adpt_core (bitbucket.org/solccp/adpt_core/src/master). $\endgroup$ – Greg Jul 22 at 5:15

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