New answers tagged electronic-structure
2
votes
NBO analysis of potentially hypervalent compounds
So I have found out that by default the NBO version implemented in GAUSSIAN 16 searches for 1c and 2c bonds but not for 3c bonds. One has to activate it by adding an NBO input at the end of the ...
- 449
4
votes
Accepted
NBO analysis of potentially hypervalent compounds
It is possible to determine such 3-centre bonds using an NBO analysis.
Here is a sample output of an NBO analysis obtained from this website:
The number of 3C (3-centre) bonds can be seen in the ...
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8
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What makes the inhomogeneous electron gas more interesting than its homogeneous counterpart?
In contemporary Kohn-Sham DFT, the exchange and correlation energies are local quantities. If the electron density is slowly varying, the LDA form derived from a uniform electron gas is a zero'th ...
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9
votes
Accepted
What makes the inhomogeneous electron gas more interesting than its homogeneous counterpart?
The homogeneous electron gas is a fiction: it represents a system that is completely uniform and that has a constant, smooth positive background charge to make the system charge neutral.
However, the ...
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