Problem getting correct wavefunction
Posted: 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
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