DFT calculation on spin-orbit couplings: Insufficient memory in ecp int2

Hi Daniela,

It seems that in the presence of both ECPs and SO ECPs the memory estimator would always pick the last value of the estimated memory rather than the maximum. The patch below addresses this:

 cd $NWCHEM_TOP/src

 wget https://nwchemgit.github.io/images/Ecpmem2.patch.gz

 gunzip -d Ecpmem2.patch

 patch -p0 < Ecpmem2.patch

 cd NWints/api

 make

 cd ../..

 make link

For me this fixed the problem with the HOBr molecule you posted above. Please give this a try and let me know if any problems persist.

Huub