/usr/share/doc/psi4/examples/cc19.dat is in psi4-data 1:1.1-5.
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 | #! CCSD/cc-pVDZ dipole polarizability at two frequencies
molecule hof {
O -0.947809457408 -0.132934425181 0.000000000000
H -1.513924046286 1.610489987673 0.000000000000
F 0.878279174340 0.026485523618 0.000000000000
unit bohr
noreorient
}
set {
basis cc-pVDZ
omega = [0.05, 0.1, au]
}
property('ccsd', properties=['polarizability'])
|