paramagpy.metal.Metal.racs

Metal.racs(csa)

Calculate the residual anisotropic chemical shift at the given postition.

The partial alignment induced by an anisotropic magnetic susecptiblity causes the chemical shift tensor at a nuclear position to average to a value different to the isotropic value.

Parameters

csa (3 x 3 array) – the chemical shift anisotropy tensor

Returns

racs – the residual anisotropic chemical shift in parts-per-million (ppm)

Return type

float