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grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
65 stars 10 forks source link

Revert "SCF without full gradient tracking" #90

Closed marvinfriede closed 1 year ago

marvinfriede commented 1 year ago

Reverts grimme-lab/xtbML#83