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#1 2026-10-15 12:09:36
- 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.
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#2 2026-10-15 14:45:54
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
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