Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics: Active | Unanswered
#1 2026-07-03 01:37:00
- rodrigocormanich
- Member
- Registered: 2025-02-21
- Posts: 5
NICS curve and plane in ORCA
Dear Tian Lu,
Is it possible to get the NICS curva and/or plane in MultiWFN using ORCA instead of Gaussian?
Thank you very much in advance
Offline
#2 2026-07-03 17:15:57
Re: NICS curve and plane in ORCA
Unfortunately it is not possible. The main reason is that in ORCA the point to be calculated must have at least one basis function, therefore when performing NICS scan, the number of basis functions to be calculated may be huge, causing very high extra computational cost, and the basis functions also affect the NICS scan result. If this limitation of ORCA could be solved in the future version, I would like to make NICS scan and ICSS functions of Multiwfn fully compatible with ORCA.
Offline