/usr/share/psi4/samples/decontract/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 | #! RHF/cc-pvdz-decontract HCl single-point energy
#! Testing the in line -decontract option for basis sets
ref_energy = -460.08989223006836 #TEST
molecule {
0 1
CL 0.000000000000 0.000000000000 -0.035925275852
H 0.000000000000 0.000000000000 1.246511684916
symmetry c1
}
set {
basis cc-pvdz-decon
df_basis_scf cc-pvdz-jkfit
reference rhf
e_convergence 1.e-10
}
energy('scf')
compare_values(ref_energy, get_variable("SCF TOTAL ENERGY"), 9, "RHF energy") #TEST
|