#! HF and DFT variants single-points on zmat methane, mostly to test that 
#!   PSI variables are set and computed correctly.

memory 200 mb

molecule meth {
0 1
C
H  1 CH2
H  1 CH2  2 HCH
H  1 CH2  2 HCH    3  120.0
H  1 CH2  2 HCH    3  240.0

CH2    = 1.099503
HCH    = 109.471209
units angstrom
}

set basis 6-31g*
set scf_type df
set dft_radial_points 99
set dft_spherical_points 302
set scf e_convergence 8
set scf d_convergence 8





energy('scf')
clean()

energy('b3lyp')
compare_values(ref_nn, get_variable("Nuclear Repulsion Energy"),  6, "DFT: NN")
compare_values(ref_b3lyp_1e, get_variable("One-Electron Energy"), 6, "DFT: 1e")
compare_values(ref_b3lyp_2e, get_variable("Two-Electron Energy"), 6, "DFT: 2e")
compare_values(ref_b3lyp_xc, get_variable("DFT XC Energy"),       6, "DFT: XC")
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc, get_variable("DFT Functional Total Energy"), 6, "DFT: total FNCL")
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc, get_variable("SCF Total Energy"), 6, "DFT: total SCF")
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc, get_variable("DFT Total Energy"), 6, "DFT: total DFT")
clean()

energy('b3lyp-d')
clean()

energy('b2plyp')
clean()

energy('b2plyp-d')

