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.fechtelk...@ruhr-uni-bochum.de Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ _______________________________________________ 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
