[CP2K:3743] C NMR info

hut... at pci.uzh.ch hut... at pci.uzh.ch
Tue Mar 13 15:56:02 CET 2012


Hi

you need to do all-electron calculations for NMR chemical shifts.
Use  METHOD GAPW in ..%DFT%QS.
Have a look at the inputs in ../tests/QS/regtest-nmr*
But be careful those inputs may use not converged parameters.

regards

Juerg 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Raffaele Credendino 
Sent by: cp... at googlegroups.com
Date: 03/13/2012 03:37PM
Subject: [CP2K:3743] C NMR info

               Hello
I am Raffaele Credendino, post-doc of Cavallo's group.
 
I need to calculate NMR of periodic systems with CP2K. 
I have made a benchmark to understand the precision of this computational  technique respect to experimental one.
 
I found that using Gaussian09 I can reproduce well experimental values.
I would make the same with CP2K.
At moment I can obtain these results (in Table 1 I reported only ethane system but the problem is present also in other alkene). 
How can I improve them?
I attach you also input file.
 
Table 1
        C NMR
       Exp
       Gaussian   TZVP
       CP2K/TZVP/500
           Ethane 
       0.0
       0.0
       0.0
           Ethene
       117.8
       120.0
       94.6
           Err %
        
       1.8
       19.7
       
Functional: (PBEhPBE) REVPBE
CELL: 15.0 15.0 15.0
Geometry: I optimized all structures with Gaussian09/PbehPbe/TZVP Verytiht/Ultrafine and I used those both for Gaussian and for CP2K NMR calculations.


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[attachment "ethene.inp" removed by Jürg Hutter/at/UZH]


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