/usr/share/psi/samples/cc43/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 27 28 | #! RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =
#! both, omega = (589 355 nm)
memory 250 mb
molecule smo {
0 1
# structure from Pederson et al., CPL, submitted
C 0.152133 -0.035800 0.485797
C -1.039475 0.615938 -0.061249
C 1.507144 0.097806 -0.148460
O -0.828215 -0.788248 -0.239431
H 0.153725 -0.249258 1.552136
H -1.863178 0.881921 0.593333
H -0.949807 1.214210 -0.962771
H 2.076806 -0.826189 -0.036671
H 2.074465 0.901788 0.325106
H 1.414895 0.315852 -1.212218
}
set {
basis "STO-3G"
freeze_core true
gauge both
omega [589, 355, nm]
}
property('cc2',properties=['rotation'])
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