/usr/share/psi/samples/cc37/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 | #! CC2(UHF)/cc-pVDZ energy of H2O+.
memory 250 mb
# H2O Re geom from Olsen et al., JCP 104, 8007 (1996)
molecule h2o {
1 2
O 0.0 0.00000000 -0.00900000
H 0.0 -1.51526300 -1.05889800
H 0.0 1.51526300 -1.05889800
units bohr
}
set {
reference uhf
basis "cc-pVDZ"
docc = [3, 0, 0, 1]
socc = [0, 0, 1, 0]
}
energy('cc2')
|