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.
Thanks.
Lekpa.
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