Adam
The "overlap" printing is missing some matrix blocks since they are symmetry equivalent to others (that should be printed).
Anyhow, if you apply the patch below, all the element will be printed
http://nwchemgit.github.io/images/Print1e.patch.gz
Here are the instructions for applying the patch:
cd $NWCHEM_top/src
wget http://nwchemgit.github.io/images/Print1e.patch.gz
gzip -d Print1e.patch
patch -p0 < Print1e.patch
cd ddscf
make
cd ..
make link
|