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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 | #! ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
# The following values are taken from PSI3 #TEST
refnuc = 7.6466914045240 #TEST
refscf = -55.5301768881550 #TEST
refci = -55.6332640345465 #TEST
refcorr = refci - refscf #TEST
molecule nh2 {
0 2
N
H 1 1.013
H 1 1.013 2 103.2
}
set {
reference rohf
basis 6-31G
frozen_docc [1, 0, 0, 0]
# Use the ^2B1 state as the reference for this computation
docc [3, 0, 0, 1]
socc [0, 0, 1, 0]
}
thisenergy = energy('zapt25')
compare_values(refnuc, nh2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
# Seems to be hard to match PSI3 for ROHF energies to more than 7 digits #TEST
compare_values(refscf, get_variable("SCF total energy"), 7, "SCF energy") #TEST
compare_values(refci, thisenergy, 7, "ZAPT(25) energy") #TEST
compare_values(refcorr, get_variable("CURRENT CORRELATION ENERGY"), 7, "ZAPT(25) correlation energy") #TEST
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