[DFTB-Plus-User] DFTB3-H5 in DFTB+ 22.1

[Niccolò Avallone]

Dear All,

I wish to test the DFTB3 with H5 correction (via 3ob parametrization) for
systems with H-N bonds. I followed the instructions of the latest manual
but I have encountered some difficulties.

If I understand correctly, H5 correction requires the use of DftD3 with
Zero-Damping and HHRepulsion active. However, my version of dftb+
(installed via conda-forge) does not have DftD3 support in the compiled
version.
Moreover, SimpleDftD3 and DftD4 work correctly, but they do not have
HHRepulsion.

I tried to follow the answer given in the past and manually circumvent the
problem (
https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2018/002622.html)
but I cannot apply the suggestions, due, I guess, to the updated release of
the code.
For instance, the command ./utils/get_opt_externals dftd3 has as output an
error (get_opt_externals: error: Invalid optional external 'dftd3').

How could I solve the problem?

Thank you in advance for any help.

Regards,
Niccolò Avallone
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