/usr/share/psi/samples/dft-psivar/input.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 | #! HF and DFT variants single-points on zmat methane, mostly to test that
#! PSI variables are set and computed correctly.
#! Now also testing that CSX harvesting PSI variables 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')
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