Wrong shielding value from NMR calculation

Lekpa Duukori duu... at gmail.com
Mon Mar 9 09:24:03 UTC 2009

Dear All,

I am having some problems with nmr calculations using cp2k.
I am using a 2009-02-11 compilation.

I am trying to calculate chemical shifts and I started with the silicate
monomer (Si(OH)4).
The following shielding values was obtained

Monomer: ISOTROPY =     385.1320  ANISOTROPY =      35.3885
TMS:         ISOTROPY =     350.0942  ANISOTROPY =       0.6521

The value for TMS is close to what I obtain using other software but for the
monomeric specie,
its way off.  Does anyone know what might be the cause of this ?

My input files are attached.


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