diff --git a/contrib/python/bpy.nw b/contrib/python/bpy.nw new file mode 100644 index 0000000000..c82982334b --- /dev/null +++ b/contrib/python/bpy.nw @@ -0,0 +1,37 @@ +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 +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