Options / Differential equations options

These options control the computation of gradient paths for molecular graphs and 2D-plots.

• 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 points: 1e-007. 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 this value, 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 value.