C NMR info

[Raffaele Credendino]

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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