EDIT 18 May 2012:
Compiling nwchem 6.1 with internal libs on debian: http://verahill.blogspot.com.au/2012/05/compiling-nwchem-61-with-internal-libs.html
Compiling nwchem 6.1 with openblas on debian: http://verahill.blogspot.com.au/2012/05/building-nwchem-61-on-debian.html
I can build and use nwchem on ROCKS 5.4.3 -- see instructions below.
EDIT: the gfortran version is GNU Fortran (GCC) 4.1.2 20080704 (Red Hat 4.1.2-50)
On debian, which yields a segfaulting binary, the version is GNU Fortran (Debian 4.6.3-1) 4.6.3
I'm still having no luck building binaries which don't segfault on execution on debian though. The openmpi versions are the same for both ROCKS and debain: 1.4.3.
--START HERE --
The build is essentially the same as for nwchem-6.0 (http://verahill.blogspot.com.au/2012/03/building-nwchem-60-on-rocks-543centos.html) - the single difference is that you need to define USE_MPIF4 or you get errors
tar -xvf Nwchem-6.1-2012-Feb-10.tar.gz
export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
Building takes a little while.
Make sure that you make the reference to your openmpi libs permanent and make life easier by putting the following in your ~/.bashrc or /etc/profile:
To run on multiple procs do
mpirun -n 3 nwchem input.nw
where 3 is the number of cores