What is the difference between Mulliken charges and Mulliken charges with hydrogens summed into heavy atoms in the Gaussian Output files?

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Thomas A. Manz

Never use Mulliken population analysis of any type. Mulliken populations do not have any physical meaning, because they do not have any mathematical limit as the basis set is systematically improved towards completeness. See the following papers for a discussion of this issue: http://dx.doi.org/10.1039/c6ra04656h, http://dx.doi.org/10.1039/c6ra05507a, http://dx.doi.org/10.1039/c7ra07400j (last one is open access)

Hueder Paulo Moisés De Oliveira

Thank you for information Thomas. We will use chelpg to analise the data.