/usr/share/psi4/samples/dfmp2-3/input.dat is in psi4-data 1:1.1-5.
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 18 19 20 21 22 23 24 25 | #! DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
molecule {
C -0.694303272975 -0.000000000000 -1.202568545351
C 0.694303272975 0.000000000000 -1.202568545351
C 1.388606546154 0.000000000000 0.000000000000
C 0.694303272975 0.000000000000 1.202568545351
C -0.694303272975 -0.000000000000 1.202568545351
C -1.388606546154 -0.000000000000 0.000000000000
H -1.235418032354 -0.000000000000 -2.139806800843
H 1.235418032354 0.000000000000 -2.139806800843
H 2.470836065313 0.000000000000 0.000000000000
H 1.235418032354 0.000000000000 2.139806800843
H -1.235418032354 -0.000000000000 2.139806800843
H -2.470836065313 -0.000000000000 0.000000000000
}
set {
scf_type df
basis cc-pvdz
freeze_core true
mp2_type df
}
grad = gradient("mp2")
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