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grimme-lab / xtbiff

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
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User manual? #1

Closed lizhiq16 closed 2 years ago

lizhiq16 commented 2 years ago

Is there introduction or manual about QCG algorithm and xtb-iff?

cplett commented 2 years ago

Hi, The user manual for the QCG algorithms can be found here. For the stand-alone use of xtb-IFF, there exists currently no user manual. If it should be used with the QCG algorithm in CREST, it has to be added to the PATH variable so that it is accessible by calling xtbiff.