#! Double-hybrid density functional B2PYLP. Reproduces portion of Table I
#! in S. Grimme's J. Chem. Phys 124 034108 (2006) paper defining the functional.

memory 250 mb

molecule h2o {
  0 1
  O
  H  1 0.960729
  H  1 0.960729  2 104.92326
}
set basis cc-pvqz

molecule h2 {
  0 1
  H
  H  1 0.742904
}
set basis cc-pvqz

molecule n2 {
  0 1
  N
  N  1 1.090902
}
set basis cc-pvqz

molecule ethene {
  0 1
  C
  C  1 b1
  H  1 b2  2 a1
  H  1 b2  2 a1  3 -180.000000
  H  2 b2  1 a1  4 -180.000000
  H  2 b2  1 a1  3 -180.000000

  a1 =  121.7305456211
  b1 =    1.3247888503
  b2 =    1.0826774761
}
set basis cc-pvqz

set reference rks
set freeze_core false
set dft_radial_points 99
set dft_spherical_points 302

#activate(h2)
#eb2plyp = energy('dsd-pbep86')
#clean()

activate(h2)
eb2plyp = energy('b2plyp')
clean()

activate(h2o)
eb2plyp = energy('b2plyp')
clean()

#activate(n2)
#eb2plyp = energy('b2plyp')
#clean()


