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Dear Tian,
I wonder if it is possible to plot complex-valued MO's using Multiwfn similar to https://pubs.acs.org/doi/10.1021/acs.jpca.9b01134 and https://pubs.acs.org/doi/10.1021/acs.jpca.9b01134 . If it is not there, is there any plans to implement that?
There are two problems, first is how to pass a complex-valued MO to Multiwfn, and the second if the actual plotting function is there.
Is mwfn format capable of passing complex orbitals?
Regarding the plotting, there is an example how the it could be done: https://github.com/jautschbach/mathemat … x-orbitals .
Best regards,
Nikolay
Thank you for detailed explanation!
Dear Tian and other forum members,
I have a question related to the one posted in the other thread.
Looking at density plots one finds very large contribution at nuclei position.
Grid integration doesn't change the picture, as it is just multiplication with the differential volume, which is uniform and non-zero for discrete integration.
However, for the radial distribution and its integral contribution at nuclei is zero.
The later is obvious because for polar integration there is the r^2 term.
The density should be zero because of Coulomb repulsion with nuclei, but this volume is probably too small to be resolved in practical calculation.
Moreover, such contribution looks reasonable only for s orbitals (maybe even only 1s), is this the case?
What is the physical reality?
Any comments are welcome!
Thanks again for explanations!
Indeed there is no much difference between density and electrons per grid point for uniform cubic and rectangular grids.
I was a bit confused, because for more "complicated" radial+angular grid the weight for each point is not just dx*dy*dz.
One gets large density contribution close to nuclei, which vanishes once it is multiplied by weights.
Thank you for the explanation, it make sense in the case of simple cubic grid.
Is it the case for Multiwfn?
What is the reason not to have it multiplied by default?
Is there a similar trick for plane and line?
Dear Tian,
thank you for sharing this nice tip, I wanted to do almost the same.
I have another question related to density and density differences plots.
How to produce a plot of normalized density difference (and density too)?
The output.txt file produced via 5 - 1 - 3 - 3 contains non-normalized density.
I check this by simply summing all values in the file, which turns out to be very large and not equal to the total number of electrons.
In the output there is statement " Summing up all value and multiply differential element:" with sum close to total number of electrons.
Is there a way to get all the values multiplied by corresponding differential elements or all the differential elements printed to a file?
I guess in the case of density differences it is important to have normailzed densities, as those will not have large contribution close to nuclei.
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