/usr/share/psi4/samples/props3/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 | #! DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials
#! evaluated at the nuclear coordinates
refs = { #TEST
"QUADRUPOLE XX" : -23.4952157, #TEST
"QUADRUPOLE YY" : -30.3835545, #TEST
"QUADRUPOLE ZZ" : -23.4952156, #TEST
"HEXADECAPOLE XXXX" : -734.9573330, #TEST
"HEXADECAPOLE XXYY" : -173.3928642, #TEST
"HEXADECAPOLE XXZZ" : -244.9857786, #TEST
"HEXADECAPOLE YYYY" : -125.8099936, #TEST
"HEXADECAPOLE YYZZ" : -173.3928634, #TEST
"HEXADECAPOLE ZZZZ" : -734.9573332, #TEST
"64-pole XXXXXX" : -21130.5034747, #TEST
"64-pole XXXXYY" : -2311.6456652, #TEST
"64-pole XXXXZZ" : -3874.2709600, #TEST
"64-pole XXYYYY" : -719.9876535, #TEST
"64-pole XXYYZZ" : -770.5485552, #TEST
"64-pole XXZZZZ" : -4460.6538743, #TEST
"64-pole YYYYYY" : -1078.4447403, #TEST
"64-pole YYYYZZ" : -719.9876489, #TEST
"64-pole YYZZZZ" : -2311.6456540, #TEST
"64-pole ZZZZZZ" : -20544.1205697 #TEST
} #TEST
esps = [-14.719268873580, -14.719268873580, -14.719268878548, -14.719268873580, #TEST
-14.719268878548, -14.719268873580, -1.093963383542, -1.093963383542, #TEST
-1.093963383542, -1.093963384104, -1.093963384104, -1.093963383542] #TEST
molecule bz {
C 0.710500000000 0.000000000000 -1.230622098778
C 1.421000000000 0.000000000000 0.000000000000
C 0.710500000000 0.000000000000 1.230622098778
C -0.710500000000 0.000000000000 1.230622098778
C -0.710500000000 0.000000000000 -1.230622098778
C -1.421000000000 0.000000000000 0.000000000000
H 1.254500000000 0.000000000000 -2.172857738095
H -1.254500000000 0.000000000000 2.172857738095
H 2.509000000000 0.000000000000 0.000000000000
H 1.254500000000 0.000000000000 2.172857738095
H -1.254500000000 0.000000000000 -2.172857738095
H -2.509000000000 0.000000000000 0.000000000000
}
set {
basis cc-pVDZ
SCF_TYPE DF
REFERENCE RHF
e_convergence 9
d_convergence 9
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
oeprop(scf_wfn, "MULTIPOLES(7)", "ESP_AT_NUCLEI")
for mpole,val in reversed(sorted(refs.items())): #TEST
compare_values(val, get_variable(mpole), 4, mpole) #TEST
for n in range(1,13): #TEST
st = "ESP AT CENTER %d" % n #TEST
compare_values(esps[n-1], get_variable(st), 4, st) #TEST
clean()
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