Questions tagged [conceptual-dft]

Questions about conceptual DFT.

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45 votes
10 answers
9k views

What are the types of charge analysis?

I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
DGKang's user avatar
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21 votes
4 answers
2k views

What are the types of bond orders?

I am studying the interaction of a metal with a nanostructure. As we can not trust graphical software about the bond formation, I decided to analyze them using the software Multiwfn. It happens that ...
Camps's user avatar
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17 votes
1 answer
261 views

How can reactivity indices be calculated in a time-dependent scheme?

Many reactivity descriptors can be obtained from ground state (or static) DFT as energy derivatives respect to the number of electrons, $N$, and the external potential, $v(\mathbf{r})$, like chemical ...
Verktaj's user avatar
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11 votes
0 answers
117 views

Should augmented basis be used for Hirshfeld charges? [closed]

I'm calculating condensed Fukui functions to explain the reactivity of my molecules. The manual for Multiwfn suggests using atomic dipole moment corrected Hirshfeld charges for it. However I get ...
Roman's user avatar
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6 votes
1 answer
387 views

Total number of electrons from DOS and PDOS - what's the theory behind it?

Let say we need to determine the total number of electrons of an FCC material (let say, two silicon atoms in the unit cell, using numerical/mathematical approach. How can we get the total number of ...
Sak's user avatar
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