/usr/share/psi4/samples/cc16/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | #! ROHF and UHF-B-CCD(T)/cc-pVDZ $^{3}B@@1$ CH2 single-point energy (fzc, MO-basis $\langle ab|cd \rangle$ )
molecule ch2 {
0 3
c
h 1 r
h 1 r 2 a
r = 1.1
a = 109.0
}
set {
reference uhf
basis cc-pVDZ
freeze_core true
}
energy("bccd(t)")
escf = -38.917378694797030 #TEST
ebccd = -39.030833895315020 #TEST
ebccd_t = -39.032691827829460 #TEST
compare_values(escf, get_variable("SCF TOTAL ENERGY"), 7, "SCF energy") #TEST
compare_values(ebccd, get_variable("CCSD TOTAL ENERGY"), 7, "B-CCD energy") #TEST
compare_values(ebccd_t, get_variable("CCSD(T) TOTAL ENERGY"), 7, "B-CCD(T) energy") #TEST
# We should obtain the same result as above, but start with different orbitals
# Energy will be slightly different as the core is frozen
set {
reference rohf
}
energy("bccd(t)")
escf = -38.91341670976116 #TEST
ebccd = -39.030807046983838 #TEST
ebccd_t = -39.032665163463861 #TEST
compare_values(escf, get_variable("SCF TOTAL ENERGY"), 7, "SCF energy") #TEST
compare_values(ebccd, get_variable("CCSD TOTAL ENERGY"), 7, "B-CCD energy") #TEST
compare_values(ebccd_t, get_variable("CCSD(T) TOTAL ENERGY"), 7, "B-CCD(T) energy") #TEST
|