Problem getting correct wavefunction

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Problem getting correct wavefunction

Postby zahra » Mon Jan 09, 2017 10:47 pm

Dear All,

I am doing some calculations including vdw corrections on some organic molecules.
As I am calculating charge density of these molecules, I get HOMO and LUMO energies and in the next step in which I am
using ICHARG = 11 and I want to generate WAVECAR file, the HOMO and LUMO energies changes, mostly LUMO.
Any idea why this is happening?


Best,
Zahra
zahra
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