/usr/share/psi/samples/cc41/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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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 | #! RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega =
#! (589 355 nm)
memory 250 mb
molecule h2o2 {
0 1
O
O 1 1.39
H 1 0.94 2 102.3
H 2 0.94 1 102.3 3 -50.0
}
set {
basis "cc-pVDZ"
freeze_core true
gauge both
omega [589, 355, nm]
}
property('cc2',properties=['rotation'])
|