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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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GFN-FF does not compute the electrostatic potential #1114

Open selimsami opened 1 month ago

selimsami commented 1 month ago

Describe the bug GFN-FF does not compute the electrostatic potential and ignores the --esp flag, while the flags works fine with the gfn1 or gfn2.

To Reproduce xtb coords.xyz --gfnff --esp

Expected behaviour GFN-FF computing the ESP