TeraChem can compute elastic and inelastic scattering signals for CAS-type (CASCI and CASSCF) wavefunctions, relevant for X-Ray and electron diffraction experiments.
Add some description of the basic theory here
Input parameters
Keyword | Values | Description |
---|---|---|
diffraction | yes|no | yes triggers the computation of the diffraction signal |
diff_lvalue | -1 | Maximum l for rotational averaging |
diff_s_start | 0.0 | Scattering vector range is diff_s_start...diff_s_end in increments of diff_delta_s (units of bohr^{-1}) |
diff_s_end | 10.0 | |
diff_delta_s | 0.1 | |
diff_axis_x | 0.0 | Axis for rotational averaging |
diff_axis_y | 0.0 | |
diff_axis_z | 1.0 | |
diff_rotation_averaging | 0|1|2 | 0 = Uniform averaging of all molecular orientations 1 = cos^2(\theta)distribution, parallel to specified axis 2 = sin^2(\theta)distribution, perpendicular to specified axis |