/usr/share/doc/psi4/examples/cc28.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | #! CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
memory 250 mb
molecule h2o2 {
o
o 1 1.39
h 1 0.94 2 102.3
h 2 0.94 1 102.3 3 -50.0
}
set {
gauge length
freeze_core true
omega [589, 355, nm]
basis cc-pVDZ
}
property('ccsd', properties=['rotation'])
|