[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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