This issue tracks the possibility to provide native support for `pyscf` as optional module in the Python API of `dftd4`. *Prior art:* - there seems to be a `dftd3` extension for `pyscf` in https://github.com/pyscf/dftd3 *Related issues:* - discussion regarding D3 and D4 dispersion corrections: https://github.com/pyscf/pyscf/issues/983 - issue regarding r²SCAN-3c: https://github.com/pyscf/pyscf/issues/825 - issue regarding `dftd4` interface: https://github.com/pyscf/dftd3/issues/3
This issue tracks the possibility to provide native support for
pyscfas optional module in the Python API ofdftd4.Prior art:
dftd3extension forpyscfin https://github.com/pyscf/dftd3Related issues:
dftd4interface: Interface to dftd4 pyscf/dftd3#3