Questions tagged [multiwfn]

Questions about the Multiwfn software.

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7
votes
1answer
160 views

How to extract transition density cube from .fch file in Gaussian?

I have been trying to extract the transition density cube of a simple molecule, $\ce{H_2O}$. I did a regular geometry optimization and then TD-DFT calculation with a keyword ...
9
votes
0answers
85 views

Should augmented basis be used for Hirshfeld charges?

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 ...
9
votes
2answers
250 views

How do you generate 3D electron density from fchk file without the Gaussian software?

I'm trying to reproduce some results from a paper with fchk output files containing DFT calculations. The paper details how to produce the 3D electron density using Gaussian software, but since I don'...
14
votes
0answers
342 views

Interpreting electron localization function (ELF) results

Studying the interaction of a boron-nitride nanostructure with lead, we calculated the wave function using Gaussian software (single point energy with basis-set mix 6-311G++/lanl2dz and hseh1pbe ...