/usr/share/psi4/samples/pubchem2/input.dat 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 | #! Superficial test of PubChem interface
molecule pubchem {
O -4.720500 -1.566200 0.094500
O 4.688100 -1.614600 0.224900
C 0.005700 1.491600 -0.284400
C -1.243200 0.683300 -0.184200
C 1.278800 0.647300 -0.145800
C 0.056000 2.731900 0.643800
C -1.779400 0.083900 -1.323700
C 2.156000 0.607200 -1.202300
C -1.875400 0.526700 1.049400
C 1.488100 -0.033600 1.029300
C -2.947900 -0.672000 -1.229900
C 3.313600 -0.160800 -1.076300
C -3.043900 -0.229300 1.143300
C 2.645700 -0.801500 1.155400
C -3.580200 -0.828700 0.003600
C 3.558600 -0.865200 0.102600
H 0.006100 1.926600 -1.295800
H 0.921200 3.356900 0.393100
H 0.152500 2.466500 1.701800
H -0.845100 3.344100 0.526600
H -1.296900 0.195100 -2.291200
H 1.975200 1.151400 -2.123800
H -1.484200 0.972800 1.958300
H 0.798700 0.011300 1.864900
H -3.355300 -1.134100 -2.125100
H 4.020900 -0.206500 -1.900000
H -3.531300 -0.349300 2.107000
H 2.826200 -1.343400 2.079900
H -4.947600 -1.905400 -0.788400
H 4.695300 -2.032200 1.103200
}
pubchem.update_geometry()
nre = pubchem.nuclear_repulsion_energy() # 1014.92706758355
molecule pubchem2 {
#pubchem:4-[bis(4-hydroxyphenyl)methyl]phenol
pubchem:608116
}
pubchem2.update_geometry()
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