[Pw_forum] comparing gaussian03 with pwscf

[JAIME GUSTAVO RODRIGUEZ ZAVALA]

Dear pwscf users, 

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)? 

Thank you for the help you can provide.




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