From radhika.narayanan.n at gmail.com Mon Sep 26 05:30:35 2022 From: radhika.narayanan.n at gmail.com (Radhika N) Date: Mon, 26 Sep 2022 12:30:35 +0900 Subject: [ADF-LIST] Error in NMR calculation using ADF 2017 Message-ID: Hi I am using ADF 2017 software to find the NMR chemical shift of metal complexes. Further I need to analyse the NMR parameters using the NBO analysis. I have used relativistic scalar ZORA in the NBO calculation and relativistic spin orbit ZORA in the NMR calculation. The NMR program gave the NMR shielding tensor. However I got the following error. ERROR: WRONG NO. OF ORBITALS IN NBO KF DATA FILE. SEE OUTPUT ERROR: PROBLEMS WITH ONE OF THE NBO DATA FILES. SEE OUTPUT Could you please let me know why I am getting this error? What is the solution for this issue? Thanks Radhika -------------- next part -------------- An HTML attachment was scrubbed... URL: