#! 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
reference rks
}

set dft_functional b88_x
V11 = energy('scf')

set dft_functional b3lyp
V12 = energy('scf')

set dft_functional wB97
set dft_omega 0.4
V13 = energy('scf')

set dft_functional wB97X 
set dft_omega 0.3
V14 = energy('scf')

set reference uks
set dft_functional b88_x
V21 = energy('scf')

set dft_functional b3lyp
V22 = energy('scf')

set dft_functional wB97
set dft_omega 0.4
V23 = energy('scf')

set dft_functional wB97X 
set dft_omega 0.3
V24 = energy('scf')

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
set dft_functional b88_x
V31 = energy('scf')

set dft_functional b3lyp
V32 = energy('scf')

set dft_functional wB97
set dft_omega 0.4
V33 = energy('scf')

set dft_functional wB97X 
set dft_omega 0.3
V34 = energy('scf')

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

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

set dft_functional b3lyp
V42 = energy('scf')

set dft_functional wB97
set dft_omega 0.4
V43 = energy('scf')

set dft_functional wB97X 
set dft_omega 0.3
V44 = energy('scf')
