Show Posts
1
General Questions and Answers / Electron density difference integral?
« on: April 15, 2021, 11:10 »
Hello ATK users, I am currently studying with DFT the interaction between a molecule and a surface, and I am interested to obtain a (possibly) quantitative analysis of the transferred charge between the two fragments.
Mulliken charges would be the obvious method of choice, however I would also like to explore other possibilities, such as the "charge displacement function". I would then need to compute some integrals on the electron density difference, which I already have. I have seen that there is this possibility within ATK, at least for the electron density (https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html), however I am encountering some issues when I feed in the provided script my EDD file.
If I do
density = nlread('my_EDD.hdf5', ElectronDensity)[0]
I get an error message saying that the list index is out of range.
My question is, is it possible to perform integrals as shown in the manual also for an EDD file? If so, am I missing something trivial given the error message that I get?
Mulliken charges would be the obvious method of choice, however I would also like to explore other possibilities, such as the "charge displacement function". I would then need to compute some integrals on the electron density difference, which I already have. I have seen that there is this possibility within ATK, at least for the electron density (https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html), however I am encountering some issues when I feed in the provided script my EDD file.
If I do
density = nlread('my_EDD.hdf5', ElectronDensity)[0]
I get an error message saying that the list index is out of range.
My question is, is it possible to perform integrals as shown in the manual also for an EDD file? If so, am I missing something trivial given the error message that I get?