/usr/share/psi4/samples/scf6/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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 | #! Tests RHF/ROHF/UHF SCF gradients
molecule h2o {
0 1
O
H 1 R
H 1 R 2 A
R = 1.0
A = 104.5
}
set {
reference rhf
basis cc-pvdz
e_convergence 8
d_convergence 8
}
analytic = gradient('scf')
set findif points 3
findif = gradient('scf', dertype=0)
compare_matrices(analytic, findif, 5, "RHF SCF finite-diff (3-pt) vs. analytic gradient to 10^-5") #TEST
set findif points 5
findif = gradient('scf', dertype=0)
compare_matrices(analytic, findif, 7, "RHF SCF finite-diff (5-pt) vs. analytic gradient to 10^-7") #TEST
molecule h2o {
0 3
O
H 1 R
H 1 R 2 A
R = 1.0
A = 104.5
}
set {
reference rohf
basis cc-pvdz
}
analytic = gradient('scf')
set findif points 3
findif = gradient('scf', dertype=0)
compare_matrices(analytic, findif, 5, "ROHF SCF finite-diff (3-pt) vs. analytic gradient to 10^-5") #TEST
set findif points 5
findif = gradient('scf', dertype=0)
compare_matrices(analytic, findif, 7, "ROHF SCF finite-diff (5-pt) vs. analytic gradient to 10^-7") #TEST
molecule h2o {
0 3
O
H 1 R
H 1 R 2 A
R = 1.0
A = 104.5
}
set {
reference uhf
basis cc-pvdz
}
analytic = gradient('scf')
set findif points 3
findif = gradient('scf', dertype=0)
compare_matrices(analytic, findif, 5, "UHF SCF finite-diff (3-pt) vs. analytic gradient to 10^-5") #TEST
set findif points 5
findif = gradient('scf', dertype=0)
compare_matrices(analytic, findif, 7, "UHF SCF finite-diff (5-pt) vs. analytic gradient to 10^-7") #TEST
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