torchANI2Gaussian

scripts to interface TorchANI to Gaussian package

To use these script, the TorchANI package needs to be installed first.

The scripts here use Python 3.

Name		Name	Last commit message	Last commit date
Latest commit History 6 Commits
README.md		README.md
ani_calc-2x.sh		ani_calc-2x.sh
ani_grad-2x.py		ani_grad-2x.py
ani_hess-2x.py		ani_hess-2x.py
wat-ani.com		wat-ani.com
wat-ani.log		wat-ani.log

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