/usr/share/psi4/samples/opt-multi-dimer-c2h/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 | #! Multi-fragment opt of C2h methane dimer with user-combined reference points.
OPT_ENERGY = -80.7431166 #TEST
memory 1 gb
molecule mol {
units Angstrom
0 1
C 0.00000 -1.459161 0.000000
H 0.00000 -2.548284 0.000000
H -0.51306 -1.094685 -0.888551
H -0.51306 -1.094685 0.888551
H 1.02634 -1.094868 0.000000
--
0 1
C 0.00000 1.459161 0.000000
H 0.00000 2.548284 0.000000
H 0.51306 1.094685 -0.888551
H 0.51306 1.094685 0.888551
H -1.02634 1.094868 0.000000
}
set basis aug-cc-pVDZ
set optking {
frag_mode multi
frag_ref_atoms = [
[ [2,3,4,5], [3], [4]],
[ [7,8,9,10], [9], [8]]
]
}
thisenergy = optimize('mp2')
compare_values(OPT_ENERGY, thisenergy, 6, "aug-cc-pVDZ MP2 CH4 Dimer Energy") #TEST
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