NWChem/contrib/python/scanexp.nw

start scanexp

# Scan the d exponent on oxygen through a range

geometry units au noprint
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end

print none

python
  from __future__ import print_function
  from nwgeom import *
  basis = 'basis noprint; H library 3-21g; O library 3-21g; O d; %f 1.0; end'

  results = scan_input(basis, [0.5], [0.6], 20, 'scf', task_energy)

  for (p,e) in results:
     print(' Exponent = %7.4f  Energy = %10.6f ' % (p[0], e))
end

task python