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example of bsse input

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Edoardo Apra 2015-10-13 20:47:23 +00:00
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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