I'm new to the code and having difficulties understanding the output. I'm trying to extract the eigenvalues of the hydrogen molecule. The first few energies, as listed after 'DFT Final Alpha Molecular Orbital Analysis' are
-0.1240425 Ha
0.2109408 Ha
0.4543511 Ha
...
With FHI-aims, which is another all-electron code, I get
-0.399018 Ha
0.090288 Ha
0.287899 Ha
...
This is my nwchem input:
start h2
geometry units angstroms
H 0 0 0
H 0.6 0 0
end
basis
H library cc-pvdz
end
dft
xc pw91lda
tolerances tight
end
task dft
I'm using the exact same parameters with FHI-aims. What could be the source of discrepancy? The total energies at least are similar:
Total DFT energy (nwchem) = -0.548318343277
Total DFT energy (FHI-aims) = -0.551556335
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