#! DFT Functional Test

memory 250 mb


molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}

set globals {
print 2
basis sto-3g

guess core
scf_type direct
dft_spherical_points 302
dft_radial_points 99
}

V11 = energy('b88_x')

V15 = energy('b97-d')

V12 = energy('b3lyp')

V13 = energy('wB97')  # default omega is 0.4

set dft_omega 0.3
V14 = energy('wB97X')

set reference uhf
V21 = energy('b88_x')

V25 = energy('b97-d')

V22 = energy('b3lyp')

set dft_omega 0.4
V23 = energy('wB97')

set dft_omega 0.3
V24 = energy('wB97X')

molecule h2op {
1 2
O
H 1 1.0
H 1 1.0 2 104.5
}

set basis sto-3g
# Must be reset in each new molecule
V31 = energy('B88_X')

V35 = energy('B97-D')

V32 = energy('B3LYP')

set dft_omega 0.4
V33 = energy('wB97')

set dft_omega 0.3
V34 = energy('wB97X')

molecule h2om {
-1 2
O
H 1 1.0
H 1 1.0 2 104.5
}

set basis sto-3g
V41 = energy('b88_x')

V45 = energy('b97-d')
print_variables()

V42 = energy('b3lyp')

set dft_omega 0.4
V43 = energy('wB97')

set dft_omega 0.3
V44 = energy('wB97X')
