Wentong Zhou

aISS xtbiff decomposition energies

1

Hi there, Is it possible to export the xtbiff decomposition energies (like the old `xtbiff` binary) using the new docking module `aISS` in `xTB`? Thanks Wentong Zhou

Hi there, I have one question about the `--uhf` in `xtb`. In most other programs, they use multiplicity to represent the electron spin information. But the definition here of `uhf`...

define runner cannot run properly if the coord file only contains one atom.

1

I just ran the codes below to generate control files. Most of them work perfectly, but if the coord only contains one atom, it reports errors. `os.system(f'x2t coord.xyz > coord')`...

Energy Decomposition Analysis output parsing

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Hi there, It is nice to see a package doing parsing work for Turbomole output files. Could you consider adding a new function to parse the EDA data from the...