Re: [Wien] Optical properties with SO coupling

Dear Gavin, Thanks for your reply. Let me install the version 17.1 and check. Will inform if any other problem persists. Regards, Lokanath Virus-free. www.avg.com

Re: [Wien] Optical properties with SO coupling

First, WIEN2k 14.1 is expected to essentially give incorrect results for optical property calculations (because the normalization was not correct).  Thus, the bug reports: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html