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

[Michael Fechtelkord]

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 
focus on more than one atom, e.g., I am interested in Chemical Shifts of 
F, Al, and Si, but not in those of K, Li and O, where a reduced number 
of LOs (n=3) is ok. I think I could do this by merge the values in the 
in1_nmr files together using the values of n=3 for K, Li and O and n=10 
for F, Al, and Si.

Is there an easier way to create a in1_nmr file?


Thanks in advance and happy new year to all!


Best regards,

Michael Fechtelkord


-- 
Dr. Michael Fechtelkord

Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum

Phone: +49 (234) 32-24380
Fax:  +49 (234) 32-04380
Email: Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/