3 Sep
2010
3 Sep
'10
11:03 p.m.
Hi all I calculated XANES by using FEFF8.0. The manuel of FEFF8.0 demonstrates that basis functions of angular momentum in each atom is used to calculate SCF potential and FMS. I know some codes use special basis functions of angular momentum like the set of Slater-Type Orbital, contracted Gaussian-type function to describe molecule or solid . Does anybody know what kinds of basis function is used in FEFF8.0 to calculate SCF and FMS? and how can I know the contribution of each basis function? Finally, I read FEFF8.0 uses overlapped sherical muffin-tin(MT) to calculate XANES. Is the non-muffin tin calculation impossible In FEFF8.0?