Multiwfn forum

Ameland

Member

From: Uni Bonn

Registered: 2026-02-14

Posts: 4

Question about NICS calculations using ORCA

I would like to ask whether it is possible to calculate the NICS values presented in Figure 5 and Table 5 of your paper (DOI: 10.1002/chem.202403369) using ORCA.

Thank you for your time and help.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,302

Website

Re: Question about NICS calculations using ORCA

They are realized via Multiwfn, unfortunately, this function is currently not possible for ORCA users. Please check this post for reason: http://sobereva.com/wfnbbs/viewtopic.php?id=1847

saeed_E

Member

Registered: 2019-12-21

Posts: 353

Re: Question about NICS calculations using ORCA

Dear Tian,

I hope this message finds you in excellent health and spirits.

As I regularly visit the Multiwfn homepage and check its forum, I happened to come across this post quite by chance.

Some time ago, I prepared a detailed tutorial explaining how to perform a scan with ORCA 6.1.1 to calculate NICS\(_{zz}\) values above a planar aromatic ring. I also included a simple Python script designed to be run once the ORCA calculations are complete. The user simply needs to provide the full path to the ORCA output (.log) file. The script automatically reads the log file, extracts all the NICS\(_{zz}\) values, saves the results in a text file, and generates a two-dimensional plot of NICS\(_{zz}\) as a function of the distance from the ring center, identifying and reporting both the position and the value of the minimum.

The ORCA input file, named NICS_SCAN.inp, can serve as a reusable template for future calculations. The user only needs to insert the fully optimized Cartesian coordinates of the system of interest and appropriately adjust the scan parameters.

A comprehensive, step-by-step manual is also provided in the Manual subfolder.

I would be truly delighted if you could review these materials and confirm their scientific accuracy and methodological validity. Your expert opinion would be greatly appreciated, as it would help ensure that the person who kindly shared this post, along with other members of the community, can confidently benefit from these files.

Thank you very much for your time and consideration.

With my warmest regards and deepest respect,
Saeed

NICS_extractor(ORCA6.1.1)-and_plotter.zip