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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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XTBFrequencyVerifier missing method #24

Closed kspieks closed 3 months ago

kspieks commented 2 years ago

https://github.com/xiaoruiDong/RDMC/blob/ce091ca281e4899440ccf4975758ec0c886b3844/rdmc/conformer_generation/ts_verifiers.py#L17-L34

GaussianIRCVerifier has an argument for the method. XTBFrequencyVerifier should be the same https://github.com/xiaoruiDong/RDMC/blob/ce091ca281e4899440ccf4975758ec0c886b3844/rdmc/conformer_generation/ts_verifiers.py#L120-L121

hwpang commented 9 months ago

I will work on this