Questions tagged [multiwfn]

Questions about the Multiwfn software.

Filter by
Sorted by
Tagged with
5 votes
1 answer
410 views

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
5 votes
2 answers
616 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
  • 859
8 votes
1 answer
519 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
115 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
  • 2,363
10 votes
2 answers
768 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
19 votes
0 answers
954 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
  • 22.3k