/usr/share/psi4/samples/cc13b/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 | #! Tests RHF CCSD(T)gradients
molecule h2o {
0 1
O
H 1 R
H 1 R 2 A
R = 1.0
A = 104.5
}
set {
reference rhf
basis 6-31g
r_convergence 13
e_convergence 13
d_convergence 13
}
analytic, wfn = gradient('ccsd(t)', return_wfn=True)
ref_vals = [
[ 0.00000000000000, 0.00000000000000, -0.02788939642641], # FINITE DIFFERENCE 5 POINT FORMULA
[ 0.00000000000000, -0.00904503210340, 0.01394469821321],
[ 0.00000000000000, 0.00904503210340, 0.01394469821321]
]
fin_diff = psi4.Matrix(3, 3)
fin_diff.set(ref_vals)
compare_matrices(analytic, fin_diff, 8, "1. RHF-CCSD(T) gradient comparison with finite differences") #TEST
molecule N2 {
0 1
N 0 0 0
N 0 0 1.118928
symmetry C1
}
set {
reference rhf
basis 6-31g
e_convergence 13
r_convergence 13
d_convergence 13
}
analytic, wfn = gradient('ccsd(t)', return_wfn=True)
ref_vals = [
[ 0.000000000000, 0.000000000000, 0.03761157104212], # FINITE DIFFERENCE 5 POINT FORMULA
[ 0.000000000000, 0.000000000000, -0.03761157104212]
]
fin_diff = psi4.Matrix(2, 3)
fin_diff.set(ref_vals)
compare_matrices(analytic, fin_diff, 8, "2. RHF-CCSD(T) gradient comparison with finite differences") #TEST
|