Re: [Wien] NMR Chemical Shift NMR-LOs - here: possibilty to focus on more then one atom

The only specific option besides the number of LOs for   mode in1   is   -focus nat-nr But this will set NMR-los only for the atom with index nat-nr. Your desired in1_nmr file needs to be done by hand, maybe by copy/paste from 2 different runs with 3 and 10 LOs. Regards Am 03.01.2024 um

[Wien] NMR Chemical Shift NMR-LOs - here: possibilty to focus on more then one atom

Dear All, I have a short question concerning the NMR Chemical Shift calculations. I am calculating Chemical Shifts on Lepidolites, e.g. Trilithionite which is K(Li1.5Al1.5)[Si3AlO10]F2 . To reduce the calculation time and reduce the number of NMR-LOs I am asking myself if it is possible to