Hi, I have a list of output files after a Gaussian calculation, and I want to get the charges of carbon and nitrogen atoms in the constant skeleton of these molecules to use them later as QSAR descriptors. How can I do it automatically?
Jürgen Weippert
Please note that partial charges are not physical observables, therefore you can always only provide charges within the framework of a certain model. Simple population analyses like Mulliken charges may result in counterintuitive and, frankly spoken, often useless values.
A stronger approach would be the AIM (Atoms in Molecules) approach by Bader, there is an older question on how to do it:
https://www.researchgate.net/post/How_can_I_calculated_AIM_Atoms_in_molecules_technique_analysis_by_Gaussian_09
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