/usr/share/psi/samples/cc30/input.dat is in psi4-data 1:0.3-5.
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 | #! CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
memory 250 mb
molecule smo { #structure from Pederson et al., CPL
C 0.210991841737 0.047663662717 0.483960886619
C -0.960965312103 0.688519555303 -0.115848688934
C 1.558206749694 0.047460114159 -0.180267436891
O -0.815251456906 -0.734986972268 -0.138532905591
H 0.223550547304 -0.045637654519 1.567373484970
H -1.759483315918 1.063259112311 0.516330435381
H -0.862256972568 1.177986074652 -1.079897880020
H 2.088617117792 -0.883541600456 0.026321487274
H 2.169362364888 0.872235726981 0.192209317060
H 1.455347299576 0.149768052462 -1.260354487995
noreorient
}
set {
gauge length
omega [633, 355, nm]
freeze_core true
basis STO-3G
}
property('ccsd',properties=['rotation'])
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