Messages

1

General Questions and Answers / Re: Counterpoise correction

« on: August 4, 2017, 14:52 »

Hi,
Thanks for the link.
No, I mean an initial self-consistent field calculation without geometry optimization, using a fixed geometry to obtain the initial electron density of the system.
In the case of  single molecule-junction, I did not apply any kind of correction.
When I reduce the unit cell to obtain a more densely packed monolayer, in order to account the collective electrostatic effects between molecules,  I do not know if it is necessary to include some correction or not.
1.- If basis set superposition error (BSSE)appear, Does the output file give a error message by default???
2.-Regarding to the tutorial, I have to introduce both: the conterpoise correction and theD2 dispersion correction, it is right??
Thanks again.

2

General Questions and Answers / Counterpoise correction

« on: August 3, 2017, 17:01 »

Hello everyone,

Is it possible, and/or  necessary to include the counterpoise correction in the initial self-consistent field calculation in a molecular junction?? , and How is it implemented?

I would like to calculate the transmission spectrum and current-voltage curves for a densely packed molecular junction, and I do not want to run the risk of suffer BSSE.

Thanks in advance,

3

General Questions and Answers / charged molecule between electrodes

« on: March 17, 2017, 18:29 »

I am trying to perform the initial self-consistent and transmission spectrum calculations of a molecular junction, where the molecule has an unpaired electron, and I use gold like electrodes.
I  have checked the tutorials and manuals, but I only found this kind of calculation when the electrodes present parallel and anti-parallel spin polarization.
If I choose an initial spin of 0.5 for the central or scattering region in the electron Density calculation, Must I define the same initial spin for both electrodes? or only in the central region??
Is advisable to do the same calculations for both spin up and down??
Thanks in advance.

4

General Questions and Answers / Error Message to use the viewer

« on: December 1, 2015, 11:42 »

Every time, I try to open a Python file with the viewer, the following error message appear:

No module called ATK.PeriodicTable

How I could solve it ?

Thanks!!