The output of the calculation can be viewed with MOLDEN (orbitals, optimization history, etc.). It uses the file "ecce.out". To have NWCHEM generate this file, add a line:
ecce_print ecce.outto your NWCHEM input file (see a molden-generate input file).
The aim of this exercise is to familiarize with input generation, running of NWCHEM and output processing/viewing.
To this end, make a CH4 molecule in three different ways:
nwchem <INPUTFILE>.nw > <OUTPUTFILE>Also find the orbital energies in the OUTPUTFILE, and for one of the three calculations, view the orbitals with MOLDEN.
mkdir <DIR1> cd <DIR1> ... do something ... cd .. mkdir <DIR2> ... etc.
During a geometry optimization the program will output a line that starts with "@" every iteration of the geometry optimization. You can read these lines without starting an editor with the command:
grep @ nwch.nwoutThis should give something like:
grep @ water.output @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -74.96500275 0.0D+00 0.01192 0.00755 0.00000 0.00000 0.7 @ 1 -74.96588623 -8.8D-04 0.00289 0.00237 0.02733 0.05095 0.8 @ 2 -74.96590119 -1.5D-05 0.00002 0.00002 0.00169 0.00362 0.8 @ 3 -74.96590119 -2.6D-09 0.00000 0.00000 0.00005 0.00010 0.9 @ 3 -74.96590119 -2.6D-09 0.00000 0.00000 0.00005 0.00010 0.9Try this with your output files. Also look in the OUTPUTFILE for the optimized geomtry (bond lengths, angles, dihedral angles) and explore what information you can extract with MOLDEN. Also find the Mulliken charges.