[Pw_forum] aligning eigenvalues for isolated molecules/atoms

[Tiana Davide]

Dear all


I would like to check I am doing the correct things.


I need to compare the eigenvalues of some atoms and molecules.

I am following this procedure:


1) pw in a cube cell bigger enough to exclude any interaction with its neighbours.

2) adding the "assume_isolated='makov-payne'" option in the input

3) add the "Corrected vacuum level" found at the bottom of the output to each eigenvalue.


Then I should have something more or less comparable amongst different isolated system and in which the HOMO is always negative and the LUMO is either very close to 0 or positive.

This is what I would expect using LCAO programs like Gamess or Gaussian, can I expect something similar using pw and mp correction?


Best Regards

?Davide
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