Open nateharms opened 4 years ago
I just saw that ASE now has native TS optimizers and IRC calculations for Gaussian. This may be worth looking into 🤔
See the link below: https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/gaussian.html
I just saw that ASE now has native TS optimizers and IRC calculations for Gaussian. This may be worth looking into 🤔
See the link below: https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/gaussian.html