Skip to main content

Questions tagged [multiwfn]

Questions about the Multiwfn software.

2 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
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
  • 23.4k
2 votes
0 answers
42 views

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