/usr/share/psi/samples/fci-h2o/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 | #! 6-31G H2O Test FCI Energy Point
memory 250 mb
molecule h2o {
O .0000000000 .0000000000 -.0742719254
H .0000000000 -1.4949589982 -1.0728640373
H .0000000000 1.4949589982 -1.0728640373
units bohr
}
set globals {
basis 6-31G
}
thisenergy = energy('fci')
|