[Wien] new version of WIEN2k with update NMR code

Bing Zhou luxunca at yahoo.ca
Fri Mar 21 05:26:52 CET 2014


many thanks!
best wishes!

--------------------------------------------
On Thu, 3/20/14, Gavin Abo <gsabo at crimson.ua.edu> wrote:

 Subject: Re: [Wien] new version of WIEN2k with update NMR code
 To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
 Received: Thursday, March 20, 2014, 10:48 PM
 
 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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