/usr/share/psi4/samples/scf-hess1/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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 | #! RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
psi3_hess = np.array([ #TEST
[ 0.6349786,-0.0002790,-0.0000000,-0.3185355, 0.2164913, 0.0000000,-0.3164431,-0.2162124, 0.0000000], #TEST
[-0.0002790, 0.8039939,-0.0000000, 0.3373248,-0.4009174,-0.0000000,-0.3370458,-0.4030765, 0.0000000], #TEST
[-0.0000000,-0.0000000,-0.0000130, 0.0000000,-0.0000000,-0.0000008, 0.0000000, 0.0000000, 0.0000138], #TEST
[-0.3185355, 0.3373248, 0.0000000, 0.3011910,-0.2770123,-0.0000000, 0.0173445,-0.0603125, 0.0000000], #TEST
[ 0.2164913,-0.4009174,-0.0000000,-0.2770123, 0.4378681, 0.0000000, 0.0605209,-0.0369508,-0.0000000], #TEST
[ 0.0000000,-0.0000000,-0.0000008,-0.0000000, 0.0000000,-0.0000069, 0.0000000, 0.0000000, 0.0000077], #TEST
[-0.3164431,-0.3370458, 0.0000000, 0.0173445, 0.0605209, 0.0000000, 0.2990986, 0.2765248,-0.0000000], #TEST
[-0.2162124,-0.4030765, 0.0000000,-0.0603125,-0.0369508, 0.0000000, 0.2765248, 0.4400273,-0.0000000], #TEST
[ 0.0000000, 0.0000000, 0.0000138, 0.0000000,-0.0000000, 0.0000077,-0.0000000,-0.0000000,-0.0000215] #TEST
]) #TEST
molecule {
units bohr
nocom
noreorient
O 0.134467872279 0.000255539126 0.000000000000
H -1.069804624577 1.430455315728 -0.000000000000
H -1.064298089419 -1.434510907104 -0.000000000000
}
set {
puream false
df_scf_guess false
scf_type pk
guess sad
basis sto-3g
d_convergence 10
}
psi4_hess = hessian('scf')
compare_arrays(psi3_hess, psi4_hess, 1E-7, "STO-3G Hessian") #TEST
# Clean out scratch files and go again with cc-pVDZ
psi4.clean()
psi3_hess = np.array([ #TEST
[ 0.4644069,-0.0001622,-0.0000000,-0.2329078, 0.1572370, 0.0000000,-0.2314991,-0.1570748, 0.0000000], #TEST
[-0.0001622, 0.5691441, 0.0000000, 0.2174186,-0.2838372,-0.0000000,-0.2172564,-0.2853069, 0.0000000], #TEST
[-0.0000000, 0.0000000, 0.0509099, 0.0000000, 0.0000000,-0.0254596, 0.0000000,-0.0000000,-0.0254502], #TEST
[-0.2329078, 0.2174186, 0.0000000, 0.2177992,-0.1874277,-0.0000000, 0.0151086,-0.0299909, 0.0000000], #TEST
[ 0.1572370,-0.2838372, 0.0000000,-0.1874277, 0.3206988, 0.0000000, 0.0301908,-0.0368616,-0.0000000], #TEST
[ 0.0000000,-0.0000000,-0.0254596,-0.0000000, 0.0000000, 0.0225767, 0.0000000, 0.0000000, 0.0028829], #TEST
[-0.2314991,-0.2172564, 0.0000000, 0.0151086, 0.0301908, 0.0000000, 0.2163905, 0.1870657,-0.0000000], #TEST
[-0.1570748,-0.2853069,-0.0000000,-0.0299909,-0.0368616, 0.0000000, 0.1870657, 0.3221685,-0.0000000], #TEST
[ 0.0000000, 0.0000000,-0.0254502, 0.0000000,-0.0000000, 0.0028829,-0.0000000,-0.0000000, 0.0225673] #TEST
]) #TEST
set {
puream true
basis cc-pvdz
}
psi4_hess = hessian('scf')
compare_arrays(psi3_hess, psi4_hess, 1E-7, "cc-pVDZ Hessian") #TEST
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