/usr/share/psi4/samples/ci-multi/test.in is in psi4-data 1:1.1-5.
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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 | #! BH single points, checking that program can run multiple instances of
#! DETCI in a single input, without an intervening clean() call
molecule bh {
B
H 1 1.23
}
refnuc = 2.1511268642 #TEST
refscf = -25.12532286332371 #TEST
refcisd = -25.2116609689696 #TEST
refcisdt = -25.2134121049042 #TEST
refmp3 = -25.2047480185847 #TEST
refmp4 = -25.2109921859091 #TEST
set {
basis cc-pVDZ
docc [3, 0, 0, 0]
}
ecisd = energy('cisd')
ecisdt = energy('cisdt')
emp3 = energy('mp3')
emp4 = energy('mp4')
compare_values(refnuc, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 8, "SCF energy") #TEST
compare_values(refcisd, ecisd, 6, "CISD energy: DePrince") #TEST
compare_values(refcisdt, ecisdt, 6, "CISDT energy: Sherrill") #TEST
compare_values(refmp3, emp3, 6, "MP3 energy: Bozkaya") #TEST
compare_values(refmp4, emp4, 6, "MP4 energy: DePrince") #TEST
set qc_module detci
ecisd = energy('cisd')
ecisdt = energy('cisdt')
emp3 = energy('mp3')
emp4 = energy('mp4')
compare_values(refnuc, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 8, "SCF energy") #TEST
compare_values(refcisd, ecisd, 6, "CISD energy: Sherrill") #TEST
compare_values(refcisdt, ecisdt, 6, "CISDT energy: Sherrill") #TEST
compare_values(refmp3, emp3, 6, "MP3 energy: Sherrill") #TEST
compare_values(refmp4, emp4, 6, "MP4 energy: Sherrill") #TEST
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