/usr/share/doc/psi4/examples/cc18.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 | #! RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
memory 250 mb
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
}
property('ccsd', properties=['polarizability'])
|