Implementation of PBE0 functional in NWCHEM

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Deers Edo

I have already done a calculation of the ground state of a neon atom and I have the same problem.

Moreover, I compute using a cartesian basis set for HF method in MOLPRO and NWCHEM. For the HF method, the value of energies are exactly the same (in the case of carbon and neon atom).

I am going to take a look at the spherical symmetry in MOLPRO.


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