The model-free Hessian of the original spectral density function (15.62) is the matrix of second partial derivatives. The matrix coordinates correspond to the model parameters which are being optimised.
The second partial derivative of (15.62) with respect to the geometric parameters and is
The second partial derivative of (15.62) with respect to the geometric parameter and the orientational parameter is
The second partial derivative of (15.62) with respect to the geometric parameter and the order parameter S2 is
The second partial derivative of (15.62) with respect to the geometric parameter and the correlation time τe is
The second partial derivative of (15.62) with respect to the orientational parameters and is
= τi + . | (15.66) |
The second partial derivative of (15.62) with respect to the orientational parameter and the order parameter S2 is
= τi - . | (15.67) |
The second partial derivative of (15.62) with respect to the orientational parameter and the correlation time τe is
= (1 - S2)τi2. | (15.68) |
The second partial derivative of (15.62) with respect to the order parameter S2 twice is
= 0. | (15.69) |
The second partial derivative of (15.62) with respect to the order parameter S2 and correlation time τe is
= - ciτi2. | (15.70) |
The second partial derivative of (15.62) with respect to the correlation time τe twice is
= - (1 - S2)ciτi2 | (15.71) |
The relax user manual (PDF), created 2024-06-08.