/usr/share/psi4/samples/props2/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 85 86 87 88 89 90 91 92 93 | #! DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with
#! Python's built-in loop mechanism. The geometry is specified by a Z-matrix with dummy
#! atoms, fixed parameters, updated parameters, and separate charge/multiplicity
#! specifiers for each monomer. One-electron properties computed for dimer and one monomer.
refENuc = [ 268.617178206587084, 13.021346299597003, #TEST
258.850941286554473, 13.021346299596999 ] #TEST
refESCF = [ -303.20625701081264, -75.32040649154762, #TEST
-303.20499967316636, -75.32040649154514 ] #TEST
refDipY = [ 17.7759552887, 2.2770512884, 21.6845920985, 2.2770512884 ] #TEST
refQuadYY = [ 25.4523671288, -5.5116358496, 57.3954213176, -5.5116358496 ] #TEST
Rvals = [ 4.0, 5.0 ]
set {
DIIS True
DIIS_MIN_VECS 5
DIIS_MAX_VECS 9
MAXITER 1000
E_CONVERGENCE 11
D_CONVERGENCE 11
GUESS SAD
SCF_TYPE DF
REFERENCE RHF
}
count = 0 #TEST
for R in Rvals:
molecule dimer {
0 1
C 0.710500000000 Bz -1.230622098778
C 1.421000000000 Bz 0.000000000000
C 0.710500000000 Bz 1.230622098778
C -0.710500000000 Bz 1.230622098778
H 1.254500000000 Bz -2.172857738095
H -1.254500000000 Bz 2.172857738095
C -0.710500000000 Bz -1.230622098778
C -1.421000000000 Bz 0.000000000000
H 2.509000000000 Bz 0.000000000000
H 1.254500000000 Bz 2.172857738095
H -1.254500000000 Bz -2.172857738095
H -2.509000000000 Bz 0.000000000000
--
1 1
O 0.000000000000 Oy 0.000000000000
H 0.494974746831 Hy -0.857321409974
H 0.494974746831 Hy 0.857321409974
H -0.989949493661 Hy 0.000000000000
units angstrom
}
#dimer.Bz = -4.794637665924 + R
#dimer.Oy = -0.794637665924 + R
#dimer.Hy = -0.444637665924 + R
dimer.Bz = 0.0
dimer.Oy = R
dimer.Hy = R + 0.35
set BASIS sto-3g
set DF_BASIS_SCF cc-pVDZ-JKFIT
activate(dimer)
eehf, hf_wfn = energy('scf', return_wfn=True)
oeprop(hf_wfn, "DIPOLE", "QUADRUPOLE", title='BZH3O+ SCF')
compare_values(refENuc[count], dimer.nuclear_repulsion_energy(), #TEST
9, "Nuclear repulsion energy %d" % count) #TEST
compare_values(refESCF[count], eehf, 9, "Reference energy %d" % count) #TEST
compare_values(refDipY[count], get_variable("SCF DIPOLE Y"), #TEST
5, "Y Component of Dipole %d" % count) #TEST
compare_values(refQuadYY[count], get_variable("BZH3O+ SCF QUADRUPOLE YY"), #TEST
5, "YY Component of Quadrupole %d" % count) #TEST
clean()
count = count + 1 #TEST
monoB = dimer.extract_subsets(2)
eehf, hf_wfn = energy('scf', return_wfn=True)
oeprop(hf_wfn, "DIPOLE", "QUADRUPOLE",title="H3O+ SCF")
compare_values(refENuc[count], monoB.nuclear_repulsion_energy(), #TEST
9, "Nuclear repulsion energy %d" % count) #TEST
compare_values(refESCF[count], eehf, 9, "Reference energy %d" % count) #TEST
compare_values(refDipY[count], get_variable("SCF DIPOLE Y"), #TEST
5, "Y Component of Dipole %d" % count) #TEST
compare_values(refQuadYY[count], get_variable("H3O+ SCF QUADRUPOLE YY"), #TEST
5, "YY Component of Quadrupole %d" % count) #TEST
clean()
count = count + 1 #TEST
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