NWChem/contrib/python/bpy.nw

start bpy

basis spherical
  * library 6-311+g*
  bqN library N 6-311+g*
  bqH library H 6-311+g*
  bqO library O 6-311+g*
  bqC library C 6-311+g*
end
 
mp2; tight; freeze core atomic; end
 
#print low
 
python noprint
from __future__ import print_function
supermolecule = 'geometry noprint;   N 13.356 -4.360 16.307;H 12.631 -4.575 16.716;N 11.384 -5.455 18.225;C 10.267 -4.749 18.620 ; end\n'
fragment1     = 'geometry noprint;   N 13.356 -4.360 16.307;H 12.631 -4.575 16.716;bqN 11.384 -5.455 18.225;bqC 10.267 -4.749 18.620; end\n'
fragment2     = 'geometry noprint; bqN 13.356 -4.360 16.307;bqH 12.631 -4.575 16.716;N 11.384 -5.455 18.225;C 10.267 -4.749 18.620; end\n'
 
def energy_doublet(geometry):
    input_parse(geometry + 'scf; vectors atomic; maxiter 999; uhf; doublet; end\n')
    return task_energy('mp2')
def energy_singlet(geometry):
    input_parse(geometry + 'scf; vectors atomic; maxiter 999; uhf; singlet; end\n')
    return task_energy('mp2')
 
def bsse_energy():
    return energy_doublet(supermolecule) - \
        energy_singlet(fragment1) - \
        energy_doublet(fragment2)
        
e = bsse_energy()
if (ga_nodeid() == 0):
    print('  BSSE energy (hartrees) = %10.7f ' % (e))
end
 
task python