/usr/share/psi/samples/cc52/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 | #! CCSD Response for H2O2
memory 250 mb
molecule h2o2 {
O -0.054730547952 -1.312218696095 -0.093235962587
O 0.054730547952 1.312218696095 -0.093235962587
H 0.662345455220 -1.720870706405 1.479722385924
H -0.662345455220 1.720870706405 1.479722385924
units bohr
noreorient
}
set {
freeze_core false
omega [589, nm]
basis cc-pVDZ
}
property('ccsd',properties=['roa_tensor'])
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