/usr/share/psi4/samples/mcscf3/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 | #! RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
refnuc = 9.32942148818371 #TEST
refscf = -76.02361501946214 #TEST
molecule h2o {
O
H 1 0.94306
H 1 0.94306 2 105.96877
}
set {
reference rhf
basis 6-31G**
docc [3, 0, 1, 1]
r_convergence 12
}
thisenergy = energy('mcscf')
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 11, "Nuclear Repulsion Energy") #TEST
compare_values(refscf, thisenergy, 11, "SCF energy") #TEST
|