psppar file to use with Hartree-Fock calculations
Asked by
Tommi Höynälänmaa
I have run Hartree-Fock calculations (ixc=100) for hydrogen atom. I used psppar.H file from utils/PSPfiles.
Now the resulting energy is E = -0.356 Ha, which is not very good, and BigDFT gives warning
"PSP generated with a different XC. Input XC is "Hartree-Fock Exchange only"".
What kind of psppar file should I use?
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This question was originally filed as bug #1399925.
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