Questions tagged [conceptual-dft]
Questions about conceptual DFT.
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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 ...
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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 ...
- 22k
16
votes
1
answer
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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 ...
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votes
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answers
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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 ...
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6
votes
1
answer
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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 ...
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