/usr/share/psi4/samples/scf-occ/test.in is in psi4-data 1:1.1-5.
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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 | #! force occupations in scf
molecule sodium {
1 1
Na
}
activate(sodium)
set basis STO-3G
set reference rhf
set guess core
cation_e = energy('scf')
compare_values(cation_e, -159.78459589618717, 9, "Singlet cation energy") #TEST
molecule sodium {
0 2
Na
}
activate(sodium)
set basis STO-3G
set reference rohf
set guess read
set docc [ 2, 0, 0, 0, 0, 1, 1, 1 ]
set socc [ 1, 0, 0, 0, 0, 0, 0, 0 ]
neutral_e = energy('scf')
compare_values(neutral_e, -159.66819870755720, 9, "Doublet neutral energy") #TEST
molecule {
0 2
Li
}
set basis STO-3G
set reference rohf
set guess sad
set docc [ 1, 0, 0, 0, 0, 0, 0, 0 ]
set socc [ 1, 0, 0, 0, 0, 0, 0, 0 ]
li_e = energy('scf')
compare_values(li_e, -7.31560391523898, 9, "Lithium doublet energy") #TEST
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