search

globus-labs / faster-molecular-hessians

Reduce the amount of computation needed for Hessians using machine learning
MIT License
0 stars 1 forks source link

Separate relaxation settings from hessian settings #29

Closed WardLT closed 10 months ago

WardLT commented 10 months ago

Relaxing a structure at the CCSD(T) level is currently impractical and outside the scope of our goals.