Hello everyone~
I'm trying to calculate the NICS-zz Scan, and I want placing Bq atoms in line and above the molecule plane.
How can I generate lots of ghost atoms above the multi-ring molecule to get the value of NICS-zz ?
Is there any method or program to automatically generate the coordinate?
Dear Wei Chen,
As other answered, you can use Multiwfn software package.
However, a better way to achieve your goal is to write a script to set the ghost atoms (Bqs) in input files of Gaussian or any other package.
The script should be written by using a programming language such as Python or FORTRAN, ...., etc.
If you do this, you can set the required Bq points in the specified space. One example for this is what you have been mentioned in your question, i.e as points.
However, you can extend the usage of the calculations to include 1D, 2D or 3D grids of Bqs.
Please have a look to find more details:
Article Bonding, Aromaticity and Isomerization of Furfuraldehyde thr...
Best regards,
Muntadar
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms