/usr/share/psi4/samples/scf1/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 | #! RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
nucenergy = 2.64588604295000 #TEST
refenergy = -25.1035468969791 #TEST
molecule bh {
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
}
# Get a reasonable guess, to save some iterations
set = {
scf_type pk
basis cc-pVQZ
df_scf_guess false
e_convergence 6
}
energy('scf')
set = {
scf_type direct
guess read
e_convergence 10
}
thisenergy = energy('scf')
compare_values(nucenergy, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 9, "Reference energy") #TEST
|