/usr/share/doc/psi4/examples/scf1.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 | #! RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
memory 500 mb
molecule bh {
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
}
set globals = {
scf_type direct
basis cc-pVQZ
e_convergence 10
}
thisenergy = energy('scf')
|