/usr/share/psi/samples/cc22/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 | #! ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B@@1$ CH2.
memory 250 mb
molecule ch2 {
0 3
c
h 1 r
h 1 r 2 a
r = 1.1
a = 109.0
}
set {
reference rohf
basis DZ
roots_per_irrep [1, 0, 0, 1]
}
energy('eom-ccsd')
|