old_contents: from mmd.molecule import * 
  from mmd.scf import * 
  from mmd.postscf import * 
  import numpy as np
  
  np.set_printoptions(suppress=True,precision=14)
  
  # read in geometry
  geometry = './geoms/h2o.dat'
  
  # init molecule and build integrals
  mol = Molecule(filename=geometry,basis='sto-3g',gauge=[0.0,0.0,0.0])
  mol.build()
  
  # do the SCF
  scf = SCF(mol)
  scf.RHF()
  
  scf.forces()
  
  for atom in mol.atoms:
      print atom.forces
  
  # do MP2
  #mp2 = PostSCF(mol)
  #mp2.MP2()
  
  
  
  
  
new_contents: from mmd.molecule import * 
  from mmd.scf import * 
  from mmd.postscf import * 
  import numpy as np
  
  # read in geometry
  geometry = './geoms/h2o.dat'
  
  # init molecule and build integrals
  mol = Molecule(filename=geometry,basis='sto-3g')
  mol.build()
  
  # do the SCF
  scf = SCF(mol)
  scf.RHF()
  
  # compute and print nuclear forces
  scf.forces()
  for atom in mol.atoms:
      print atom.forces
  
  # do MP2
  mp2 = PostSCF(mol)
  mp2.MP2()
  
  
  
  
  
subject: add simple BOMD