/usr/share/psi4/samples/scf-bs/test.in is in psi4-data 1:1.1-5.
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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 | #! UHF and broken-symmetry UHF energy for molecular hydrogen.
refENuc = 0.17639240286333 #TEST
refSCF = -0.82648407747362 #TEST
refBSSCF = -0.99872135103903 #TEST
molecule h2 {
0 1
H
H 1 3.0
symmetry c1
}
set reference uhf
set e_convergence 12
set basis cc-pvdz
thisSCF = energy('scf')
set guess_mix true
thisBSSCF = energy('scf')
compare_values(refENuc, h2.nuclear_repulsion_energy(), #TEST
10, "Nuclear repulsion energy") #TEST
compare_values(refSCF, thisSCF, 10, "Reference energy") #TEST
compare_values(refBSSCF, thisBSSCF, 10, "Reference broken-symmetry energy") #TEST
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