[Pw_forum] comparing gaussian03 with pwscf

[O. Baris Malcioglu]

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)?
>>