Options / Differential equations options
These options control the computation of gradient paths for molecular graphs and
- Distance of points on gradient paths (atomic units):
0.02. Distance of points stored for a gradient path. With a value of 0.02 a
gradient path of length 2 contains 100 points.
- Relative accuracy of gradient path
points: 1e-006. Required
relative accuracy for each step of the differential equation solver.
- Absolute accuracy of gradient path
Required absolute accuracy for each step of the differential equation solver.
- Minimal distance to critical points: 0.01. After
reaching this distance from a critical point, a gradient path is assumed to terminate at
the critical point.
- Maximal number of bisection iterations: 24.
In order to calculate gradient paths connecting (3,+1)- and (3,-1)-critical points, a
bisection iteration procedure is used. If the number of iterations exceeds
iteration is stopped, an error message is posted. For molecules with strongly bent
gradient paths, this value may be too low. Computation time increases
proportional to this