#! DFT Functional Test





molecule h2o {
0 1
O 0.000000000000  0.000000000000 -0.068516219310
H 0.000000000000 -0.790689573744  0.543701060724
H 0.000000000000  0.790689573744  0.543701060724
no_com
no_reorient
}

set {
    print 2
    basis sto-3g
    scf_type direct
    dft_spherical_points 302
    dft_radial_points 99
    reference rks
    e_convergence 1.e-8
    d_convergence 1.e-8
}

V11 = energy('scf', dft_functional="svwn")

V12 = energy('scf', dft_functional="b3lyp")

V13 = energy('scf', dft_functional="wB97")

V14 = energy('scf', dft_functional="wB97X")

V15 = energy('scf', dft_functional="b86bpbe")

V16 = energy('scf', dft_functional="pw86pbe")

V17 = energy('scf', dft_functional="m05")

set scf_type direct
set reference uks

V21 = energy('scf', dft_functional="svwn")

V22 = energy('scf', dft_functional="b3lyp")

V23 = energy('scf', dft_functional="wB97")

V24 = energy('scf', dft_functional="wB97X")

V25 = energy('scf', dft_functional="b86bpbe")

V26 = energy('scf', dft_functional="pw86pbe")

V27 = energy('scf', dft_functional="m05")

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

V31 = energy('scf', dft_functional="svwn")

V32 = energy('scf', dft_functional="b3lyp")

V33 = energy('scf', dft_functional="wB97")

V34 = energy('scf', dft_functional="wB97X")

V35 = energy('scf', dft_functional="b86bpbe")

V36 = energy('scf', dft_functional="pw86pbe")

V37 = energy('scf', dft_functional="m05")

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

set guess sad

V41 = energy('scf', dft_functional="svwn")

V42 = energy('scf', dft_functional="b3lyp")

V43 = energy('scf', dft_functional="wB97")

V44 = energy('scf', dft_functional="wB97X")

V45 = energy('scf', dft_functional="b86bpbe")

V46 = energy('scf', dft_functional="pw86pbe")

V47 = energy('scf', dft_functional="m05")
