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Apr 25th, 2017
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  1. s = adf_general_settings()
  2.  
  3. # Basis
  4. s.specific.adf.basis.type = '{}'.format(basis)
  5. s.specific.adf.basis.core = 'none'
  6.  
  7.  
  8. #COSMO
  9. s.specific.adf.Solvation.solvent = 'name=Dichloromethane emp=0.0 neql=2.028'
  10.  
  11. # functional
  12. s.specific.adf.xc.hybrid = 'CAMYB3LYP'
  13. s.specific.adf.xc.xcfun = ''
  14. s.specific.adf.xc.rangesep = ''
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