Program Computing DDEC Atomic Charges Activity
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Activity for Program Computing DDEC Atomic Charges
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Program Computing DDEC Atomic Charges released /QDR_program_04_09_2025.zip
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Falonne nkou posted a comment on a wiki page
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...
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Barsha Bhattacharjee posted a comment on a wiki page
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...
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Subrata Kundu posted a comment on a wiki page
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)...
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