Hi, Maybe some details on how you are calculating the system in Gaussian will be helpful, especially the basis set and the X-C functionals. I suspect the problem arises from the intrinsic difficulty of describing Carbon atoms and Lanthanium at the same time using all-electron wavefunctions. You should pay extra attention how your carbon cores are described in a set that is tailored for Lanthanoids, or vice versa.
O. Baris Malcioglu SISSA CM sector, Trieste, Italy Tel:+390403787374 > On May 3, 2008, at 1:25 , JAIME GUSTAVO RODRIGUEZ ZAVALA wrote: > > >> When analyzing the endohedral La at C60 molecule I >> obtain, using the gaussian03, a charge transfer from >> the La atom to the C60 cage, leaving the La atom with >> a charge of +2.12. However the pwscf charge >> calculation (with the La.pw91-nsp-van.UPF) gives also >> a charge transfer from the La atom to the C60 cage, >> but leaves the La atom with a charge of +1.08. Is this >> a natural difference between gaussian03 (natural >> population analysis) and pwscf (Lowdin analysis)? >>
