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diffraction-signals.md

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Diffraction Signals

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

KeywordValuesDescription
diffractionyes|noyes triggers the computation of the diffraction signal
diff_lvalue-1Maximum l for rotational averaging
diff_s_start0.0Scattering vector range is diff_s_start...diff_s_end in increments of diff_delta_s (units of bohr^{-1})
diff_s_end10.0
diff_delta_s0.1
diff_axis_x0.0Axis for rotational averaging
diff_axis_y0.0
diff_axis_z1.0
diff_rotation_averaging0|1|20 = Uniform averaging of all molecular orientations
1 = cos^2(\theta)distribution, parallel to specified axis
2 = sin^2(\theta)distribution, perpendicular to specified axis