CASSCF(12,12) on S1 state, NMR calculations (.SHIELD) via Dalton Program
Good evening
In my recent project, my goal is the compute the NICS(zz) (aromaticity) of various coumarins, as shown in the paper below for other compounds.
https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc02952a
I try to reproduce the results for 2-napthol, however, it seems not to be working I want to perform a single point CASSCF(12,12)/6-311+G calculation, for the S1 state of 2-napthol, combined with NMR calculation (.SHIELD).
May you help me with a suitable input file, so i can understand what am I doing wrong?
Thank you in advance