ZORA NMR SpinSpin

[diegoquimico01]

I am trying to do NMR calculations using the ZORA approximation. If I do it just using the shielding option, I have no problems, but if I use the spinspin option to get indirect spin-spin coupling constant, I get the following message:

 ZORA not available yet for SCF                    0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
     0:
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 A feature requested has not yet been implemented

 ------------------------------------------------------------------------
 ZORA not available yet for SCF                    0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
   170: task dft property
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 A feature requested has not yet been implemented

[Edoardo Aprà]

Could you upload the complete input and output files?

[diegoquimico01]

Thanks for the return. Attached is one of the test files.

[Edoardo Aprà]

Unfortunately, your problems are due to a bug in the code, as documented in https://github.com/nwchemgit/nwchem/issues/244#issuecomment-1028568835

The master branch of NWChem has been fixed.

If you wish to patch an existing NWChem 7.0.2 installation, you can apply the attached patch by executing the following commands

cd $NWCHEM_TOP

patch -p1 < nwchem7_zorass.patch

[diegoquimico01]

Thanks for the help, now it's working fine.