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 16:25 schrieb Michael Fechtelkord via Wien:
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
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
