/usr/share/psi/samples/rasscf-sp/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 | #! 6-31G** H2O Test RASSCF Energy Point
#! will default to only singles and doubles in the active space
set {
MCSCF_MAXITER = 80
# the next 2 lines should be the Psi3 defaults
MCSCF_DIIS_MAX_VECS = 8
MCSCF_DIIS_FREQ = 1
reference = rhf
restricted_docc = [1, 0, 0, 0]
ras1 = [2, 0, 1, 1]
ras3 = [1, 0, 0, 1]
restricted_uocc = [8, 2, 3, 5]
basis = 6-31G**
}
molecule mol {
O
H 1 1.00
H 1 1.00 2 103.1
}
rasscf_energy = energy('RASSCF')
|