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The C=S bond broke when I run ase-xtb gfn1

Open ruauar opened this issue 4 years ago • 0 comments

The C=S bond always break when I use ase-xtb with gfn1 method to optimize the system of the adsorption of organic molecule dimersed in waters on iron surface , But it didn't broke without placing any water molecules in the system.

ruauar avatar Aug 23 '21 16:08 ruauar