[molpro-user] wrong PBE0 energies

Zork Zou zorkzou at yahoo.com.cn
Fri Nov 13 17:30:42 GMT 2009

Dear all,
I performed some DFT calculations, and found that the PBE0 energies are different from the results of other programs (Gaussian, Gamess, Dalton, …). For example,
Ne atom: STO-3G
-126.88397 (Molpro)
-126.85545 (other)
He atom: 6-31G
-2.89155 (Molpro)
-2.88769 (other)
I also checked the BLYP and B3LYP functionals. The energies agree very well. So there must be something different in Molpro’s PBE0 from the other programs.

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