Questions tagged [population-analysis]
For questions about population analysis methods, such as Mulliken, Lowdin, Mayer, NPA, Bader etc.
5
questions
2
votes
0
answers
54
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 ...
- 175
1
vote
0
answers
71
views
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 ...
- 321
4
votes
1
answer
155
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 ...
- 835
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 ...
- 6,591
6
votes
1
answer
153
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 ...
- 3,238