Questions tagged [population-analysis]

For questions about population analysis methods, such as Mulliken, Lowdin, Mayer, NPA, Bader etc.

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How to get the .47 file from ORCA for natural bonding orbital analysis

I am trying to perform NBO analysis with relaxed density matrix with the open-source program JANPA. I am following the guide here. The first step is to get the NBO input .47 file from Orca v4.2.1. The ...
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Interpreting Critic2 charge analysis in metallic systems

I'm using Critic2 software to perform post-processing of the charge density of metallic alloys. With the charge density obtained from the Self-Consistent-Field calculation (for that I'm using Quantum ...