Questions tagged [multiwfn]

Questions about the Multiwfn software.

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How to set up a calculation including dummy atoms in Dalton Quantum Chemistry Package?

I want to plot a magnetic shielding isosurface around benzene molecule, for that, I prepared a 100 atom grid keeping benzene at the center. At each grid point there is a dummy atom (X with charge=0.0)....
MeliodusSama's user avatar
5 votes
1 answer
137 views

How to convert Dalton Output FIle (.out) to Multiwfn input file (.wfn)?

Cross-posted on Chem.SE. I just started with dalton and facing quite a few challenges in visualizing its output. I tried using Chemcraft, though its showing me some of the results like optimization ...
compcal's user avatar
  • 93
5 votes
1 answer
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What are alpha and beta electrons?

Question The mwfn filetype includes fields for alpha and beta electrons/orbitals/density matrices. What is the definition of alpha and beta electrons; what distinguishes them? For future research, ...
Adam's user avatar
  • 153
6 votes
2 answers
782 views

How to use Multiwfn software (for charge density and ELF analysis)?

I am interested to learn the use of multifwn software. I have windows OS. Mostly I am interested to see the charge density and ELF, particularly in non-atomic locations. Can anyone guide me, starting ...
Sak's user avatar
  • 909
8 votes
1 answer
570 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 ...
aerospace's user avatar
  • 173
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
  • 2,373
10 votes
2 answers
836 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'...
cassandra's user avatar
  • 117
21 votes
0 answers
1k 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 ...
Camps's user avatar
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