Dear SIESTA users, I need to obtain the gradient and the laplacian of the molecular total energy with respect to basis functions coefficients.
Since this may sound strange, to explain more clearly: the DFT orbitals are expanded on a basis. So the energy is a function of all the expansion coefficients, and one can, in principle, calculate its derivatives. Is it possible to do this in SIESTA? Thanks and regards Silvio a Beccara Department of Physics University of Trento Italy
