The Hessian and frequency calculations can give incorrect results, as discussed in summer school. It needs to be run as a single point at the given geometry. Then the calculations are displaced geometries can be run in parallel, using the wave function from the central point as the initial guess for those calculations.
coltonbh
commented
2 years ago
The Hessian and frequency calculations can give incorrect results, as discussed in summer school. It needs to be run as a single point at the given geometry. Then the calculations are displaced geometries can be run in parallel, using the wave function from the central point as the initial guess for those calculations.