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Three-body Derivatives

The derivative respect to a parameter $ \alpha_m$ of an orbital $ m$ is given by:

$\displaystyle \frac{\partial \ln U}{\partial \alpha_m}= \sum_{i,j} \sum_{l} \le...
...\lambda_{ml} \frac{\partial \phi_m(r_i)}{\partial \alpha_m} \phi_l(r_j) \right)$ (B.29)

and the derivative respect to $ \lambda_{ab}$ is

$\displaystyle \frac{\partial \ln U}{\partial \lambda_{ab}} = \sum_{i,j} \phi_a(r_i)\phi_b(r_j)+ \phi_b(r_i)\phi_a(r_j)$ (B.30)

because $ \lambda $ matrix is symmetric.

Claudio Attaccalite 2005-11-07