HALA relativistic NMR

[Balogh Szabolcs]

Dear developers!

I am still working on the implementation of a calculation method for W- and Mo-alkylidenes 13C chemical shifts. Testing the methods with small molceules like iPr-iodide (CH shift measured to be 22ppm) and carbontetraiodide (literature data is -293ppm).

I have tried various non-relativistic calculations where the CH shift is between 46 and 64ppm while the CI4 shift is 86-144 ppm which are ~ 25 and ~ 350ppm off.

Then moved to relativistic methods like X2C, DKH and ZORA and also tried ZORA with SODFT.

Essentially all of the tests gave the same results like with non-relativistic methods.

Culd you please take a look on the attached output files if i am not making a regular input error? Pretty strange that the ZORA or the DKH has no contribution to the shifts at all.

The reference (TMS calculated with the same method every time, shielding constant is always 190-191ppm) seems fine, since the iPr-iodide Me shifts matching perfectly (within 1-2ppm) with the experimental.

Also the SODFT test stopped. What could be the problem here?

Thank you in advance if you can spent the time to solve this problem!

Szabolcs