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This program computes Density Derived Electrostatic and Chemical (DDEC) net atomic charges and atomic multipoles for periodic and nonperiodic systems. These chemically meaningful net atomic charges approximately reproduce the electrostatic potential.

Project Members:

• Thomas Manz (admin)

[Subrata Kundu]

Dear All,

For one of my projects, I am thinking to perform atomic charge calculation with DDEC6. In that regards, I have some questions regarding available CHARGEMOL version.

Following is the link of available version posted by Dr. Manz.
https://sourceforge.net/projects/ddec/

The latest version is about 3 year old (September 2017 version). I am asking this question because he released this version (SEP 2017) after publishing a PART-3 paper on DDEC-6.(https://pubs.rsc.org/en/content/articlelanding/2017/RA/C7RA07400J#!divAbstract)

After releasing this 2017 CHARGEMOL version, he released other papers on DDEC-6 Part 4, Part-5 in 2018, 2019 considering efficient parallel computation of net atomic charges, atomic spin moments, bond order, polarizability and dispersion coefficients

https://pubs.rsc.org/en/content/articlelanding/2018/RA/C7RA11829E#!divAbstract
https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra01983a
https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra03003d
That's why I am concerning about availability of any updated version after 2017. Please let me know which version you are using. As far I saw somewhere, there are other version 3.95 (2019 Nov) version is also available.

more VASP_DDEC_analysis.output

**** TIME CONTROL ***
Starting Chargemol version 3.95 revised November 2019.
*********

Starting DDEC program
Copyright (c) 2014, 2015, 2016, 2017, 2018, 2019 by Thomas A. Manz and Nidia Gabaldon Limas. Rights reserved.

Thanks
Subrata

[DENNIS BOAKYE]

[Barsha Bhattacharjee]

I am trying to calculate the DDEC6 charges for my system for which I use VASP (version 6.4) as my electronic structure code but seem to fail due to the following errors:
1. If I use the older 2017 version, I get the following error " Atomic symbol not properly identified. Program will terminate." The examples work well (tried with precompiled Windows-64bit-parallel GUI).
2. If I try the new version I am unsure where to obtain the smooth_atomic_densities from. Apologies for my oversight if it is already available with the downloaded folder, where can I find it? Is it possible to use the atomic densities from the 2017 version?

Thank you for your time and help!
Happy Holidays!

[Falonne nkou]

Dear All,

I am writing to seek your guidance regarding an issue I am encountering with DDEC6 charge calculation using Chargemol. I performed a spin-polarized SCF calculations using the last trajectory of my AIMD data, obtained with CP2K version 2024.1. I noticed that a similar issue was reported on the group list on 2018-08-13 08:47:46, but it appears to remain unaddressed.

In my case, I successfully generated valence_density.cube and spin_density.cube files and places them in the same directory as the Chargemol input file (attached to this email). While Chargemol reads the valence_density.cube file without issues, it fails to read the spin_density.cube file, stopping abruptly without providing an error message. The Slurm output file reports a "Segmentation fault" error (also attached), which offers little insight into the problem.

I have attempt to tighten the grid spacing when generating the .cube files, but this did not resolve the issue.

I would greatly appreciate any advice or suggestions you may have on how to resolve this error.

Thank you in advance for your time and assistance.

Best Regards