Dear Wien2k expert, I have calculate NMR chemical shift of several insulators. I test the shield tensor with RMT, I find the tensor vary with RMT obviously, more than vary with K-points sampling and node numbers.
In my understanding, the basis set is controlled by RKmax rather than RMT. So I think CS should not vary with RMT obviously. Is that sure? I find no clue about the relationship between RMT and CS in User’s guide and original literatures. Looking forward to your suggestions. Thanks. ——————————————— Min Lin 2018 Ph. D student Physical Chemistry Chemistry Department Chemistry & College of Chemistry and Chemical Engineering Xiamen University China e-mail: lin...@stu.xmu.edu.cn _______________________________________________ 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
