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Slater-Koster method for charge transfer calculations

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hadi9827:
Sorry, would you mind telling me where in GUI I can consider BSSE correction?! I am using version P-2019.03.
And would you please guide me on the script I sent you?
Thank you very much for being so supportive.

Petr Khomyakov:
If you do not see Counterpoise in the Calculator, see a png-image enclosed, it means you have to do it manually as described in the tutorial.

hadi9827:
Thank you very much. I can not see it, so I will do it manually.
Have you checked my script as well? I have no idea why the dielectric constant has no impact on the optimization trajectory. I change it from 1 to 50 but when I check the optimization trajectories the identical things happen. I hoped to see some changes when I change the dielectric constant since I am implementing the molecule in implicit solvent!

Petr Khomyakov:
I do not see anything peculiar in your script. You may try calculating ElectrostaticDifferencePotential for epsilon=1 and epsilon>>1, and compare that for the 2 cases to see if there is any effect of changing epsilon on the electrostatic potential in your calculations. 

hadi9827:
Thank you very much for your response. I will do so. Sorry, I asked a new question titled "Asking for help; I can not relax a ZnO slab". Would you mind checking it to help me, please? It has been a week I am trying to solve that problem. Thank you for being supportive :)

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