NWChem/contrib/python/testxrtdb.nw

# If this was a restart directive with only the python data and task, 
# an old database could be edited.  
#
# As an example, here, we populate a new database with some
# geometry and basis information
#
# Make sure that the directory containing Xrtdb.py is in your PYTHONPATH

start

basis noprint
  c library 3-21g
  o library 3-21g
end

geometry noprint autosym
  c 0 0 0
  o 1 0 0 
end

python noprint
  from Xrtdb import *
  Xrtdb()
end

task python