/usr/share/psi4/samples/dft-dldf/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! Dispersionless density functional (dlDF+D) internal match to Psi4
#! Extensive testing has been done to match supplemental info of
#! Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)
molecule water {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
--
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
}
set basis aug-cc-pvdz
set scf_type df
set dft_radial_points 99
set dft_spherical_points 302
edft = energy('dldf+d')
val = -153.8044099603441168 #TEST
compare_values(val, edft, 8, "dlDF+D (2010 +D correction)") #TEST
clean()
edft = energy('dldf+d09')
val = -153.8046528936604886 #TEST
compare_values(val, edft, 8, "dlDF+D09 (2009 +D correction)") #TEST
clean()
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