[Wien] new version of WIEN2k with update NMR code

Gavin Abo gsabo at crimson.ua.edu
Fri Mar 21 03:48:26 CET 2014


The latest Wien2k source file (WIEN2k_13.tar) on the website is 13.1 
with the problematic NMR package.

You have to download just the individual NMR source file 
(SRC_nmr.tar.gz) and apply it to Wien2k 13.1. It was already mentioned 
how to install it at:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10108.html

On 3/20/2014 8:26 PM, Bing Zhou wrote:
> Dear all,
> I would calculate NMR CSA for my minerals, but it is said the original version may not give accurate CSA results, so I downloaded the latest version of WIEN2k on the WIEN2k webpage and have it compiled. However, the technician found the new VERSION string is still Wien2k/13 (not WIEN2k/14) and both WIEN2k tar files have exactly same size (28860K), so he is wondering if the latest version and the previous one are exactly the same.
> Any comments, suggestions are highly appreciated!
> Best wishes,
> Bing



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