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Questions tagged [population-analysis]

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

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What do Negative Atomic Orbital Contributions in a Mulliken Population Analysis mean?

I am performing a Mulliken population analysis (MPA) for a molecular system of interest (calculated with B3LYP/Def2-TZVP). I am analyzing the LCAO-MO coefficients/contributions associated with each &...
Kevin Freddo's user avatar
2 votes
0 answers
73 views

Help setting the input geometry into standard orientation for a single point g09 calculation

I am trying to run a single point g09 calculation for a pentagonal planar molecule with D5h symmetry using the B3LYP/LANL2DZ level or theory. I would like the calculation to use symmetry, however the ...
Kevin Freddo's user avatar
1 vote
0 answers
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Gaussian(Software): What does atomic orbital contribution mean? [closed]

Example Molecule: C60 (Fullerene) Route Section: #p B3LYP/6-311G(d) guess = read geom = check pop = full Question: What information can I get from atomic orbital contributions? I've calculated atomic ...
Seung Hwan Kim's user avatar
4 votes
1 answer
187 views

What is the difference between NBO program and NBO that we find in Gaussian?

I'm a little bit lost with NBO (natural bond orbital) analysis in Gaussian. I was told that pop=NBO in Gaussian gives me the charges of atoms, but that the NBO ...
diamond999's user avatar
8 votes
1 answer
1k views

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 ...
S R Maiti's user avatar
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6 votes
1 answer
195 views

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 ...
Anibal Bezerra's user avatar