qmd with NMR property calculation problems

[Balogh Szabolcs]

Dear Developers!

I am trying to find a method which can accurately calculate NMR shielding of carbons directly connected to heavy atoms (HALA) to aid the assignation of some sideproducts isolated in our productions.

For this I have picked one common intermediate complex you can see in the attachments and tried to run an AIMD simulation on the DFT level with ZORA on and NMR shielding calculated after every 10th step.

After some work the calculation stopped with Chemcraft.

" Read ZORA NMR data from ./x211-bisalkyl-AIMD-NMR.zora_nmrcs

  xm06: d2 not coded                    0"

The the .zora_nmrcs file does not contain readable ASCII format information.

The .xyz file has six columns i cant open it with 

Could you please take a look on the attached file what was wrong with this experiment?

Here is a link to the 45mb .zora_nmrcs file: https://drive.google.com/file/d/1kjcJ0hDQxCX3jR9BYs81YYGulTZ3S1wS/view?usp=drive_link

Thank you in advance,

Szabolcs Balogh

[Edoardo Aprà]

The error message " xm06: d2 not coded   " is meant to say that analytical second derivatives are not available for the m06-l functional, therefore electron properties depending on second derivatives (such as NMR shielding) cannot be performed.

The following table lists what are the functionals whose second derivative can be computed by NWChem

 https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#xc-functionals-summary

[Balogh Szabolcs]

Dear Edoardo, 

Thank you for the information!

With PBE0 for further investigations on a small dummy molecule it finished properly.

Now going back to the complex of interest.