/usr/share/doc/psi4/examples/castup1.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 21 | #! Test of SAD/Cast-up (mainly not dying due to file weirdness)
memory 250 mb
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals {
basis cc-pvdz
reference rhf
guess sad
scf_type pk
basis_guess 3-21g
}
thisenergy = energy('scf')
|