/usr/share/psi4/samples/rasci-h2o/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 23 24 25 26 27 28 29 | #! RASCI/6-31G** H2O Energy Point
refnuc = 8.8046866186391 #TEST
refscf = -76.0172965552830 #TEST
refci = -76.0296830125389 #TEST
refcorr = refci - refscf #TEST
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
wfn detci
basis 6-31G**
restricted_docc [1, 0, 0, 0]
ras1 [2, 0, 1, 1]
ras3 [1, 0, 0, 1]
restricted_uocc [8, 2, 3, 5]
}
thisenergy = energy('detci')
# 7 digits on CI seems ok, but we may need to back it down to 6 later #TEST
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 8, "SCF energy") #TEST
compare_values(refci, thisenergy, 7, "CI energy") #TEST
compare_values(refcorr, get_variable("CI CORRELATION ENERGY"), 7, "CI correlation energy") #TEST
|