Options / Surface integration options
- Default radius of Circle around bond critical point:
Inside this circle around a (3,-1)-critical point (defined by the eigenvectors of the two
negative eigenvalues of the Hessian) all properties are assumed to be constant, and the
interatomic surface is assumed to be flat. This value may be decreased for higher
accuracy. But the accuracy of the critical point must be well below this value!
- Stop integration of paths at s = 1000000.
In natural coordinates, the s-variable runs along a gradient path. Its limit is always
infinity. A value of 1000000 usually corresponds to a path length of 7 to 8 atomic units,
where most integrated functions are neglectable. In some cases it may be useful to
increase this value.
- Absolute accuracy of integration steps: 1e-005.
Required absolute accuracy for each step of the differential equation solver.
- Relative accuracy of integration steps: 1e-005.
Required relative accuracy for each step of the differential equation solver.