Automated Reaction Mechanisms and Kinetics based transition state search process AMK-gau_xtb For more details please refer to "Zhang G, Li J, Long B, et al. Automated reaction mechanisms and kinetics based transition state search process AMK-gau_xtb and its application to the substitution reaction of the nitroso group in 2, 4, 6-trinitrotoluene by hydroxide anion in the aqueous phase[J]. Physical Chemistry Chemical Physics, 2021, 23(41): 23673-23683." ( DOI: https://doi.org/10.1039/D1CP02144C )
Special Note: The code is under improvement, direct use may lead to serious errors.
License: This code is only allowed to be used for academic exchanges and other activities, not for commercial use, otherwise legal responsibility will be pursued