Thanks Rasmus, my job submission file is attached above, but I use qsub "sub. file" to submit the job. My input file is an input file from the example directory at nwchem-6.6/examples/tcepolar/ccsd_polar_small.nw
echo
start ccsd_polar_small
#
# R = 2.068 bohr
#
geometry units au
symmetry d2h
N 0 0 -1.034
N 0 0 1.034
end
basis spherical
* library aug-cc-pVDZ
end
scf
singlet
rhf
thresh 1e-8
end
tce
scf
ccsd
io ga
2eorb
end
task tce energy