/usr/share/psi/samples/cc4/input.dat is in psi4-data 1:0.3-5.
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 | #! RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input.
#! After the computation, the checkpoint file is renamed, using the PSIO handler.
memory 250 mb
molecule bh {
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
}
set {
docc [3, 0, 0, 0]
basis cc-pvqz
freeze_core true
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
#Here's a demonstration of how to print an manipulate the files used by Psi
psi4_io.print_out()
psi4.IO.change_file_namespace(32, 'bh', 'cool')
psi4_io.print_out()
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