Dear siesta users: Is there anyone who ever succeeded in reconstructing the wavefunctions based on the coefficients of atomic orbitals.
Could anyone share the experience or give some guides on how to realize this. PS: To do this, only use the radial part of each basis orbital is enough? If not, how we add the spherical harmonics to the radial part? I.e. how we choose the two reference axes for the two angles. Do they the same as the x and z axes? Guangping 2011-05-20
