http://sobereva.com/wfnbbs/viewtopic.php?id=1847 Fri, 03 Jul 2026 17:15:57 +0000 FluxBB http://sobereva.com/wfnbbs/viewtopic.php?pid=5746#p5746 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.

]]> Fri, 03 Jul 2026 17:15:57 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5746#p5746 http://sobereva.com/wfnbbs/viewtopic.php?pid=5745#p5745 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

]]> Fri, 03 Jul 2026 01:37:00 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5745#p5745