/usr/share/psi4/samples/dfcasscf-fzc-sp/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 25 26 27 28 | #! CASSCF/6-31G** energy point
molecule {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
reference rhf
mcscf_type df
frozen_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
basis 6-31G**
nat_orbs True
}
casscf_energy, cas_wfn = energy('casscf', return_wfn=True)
compare_values(-76.01725998335047, psi4.get_variable("SCF TOTAL ENERGY"), 6, "SCF Energy") #TEST
compare_values(-76.07373669020915, casscf_energy, 5, 'FZC CASSCF Energy') #TEST
cas_orbs = cas_wfn.get_orbitals("ACT")
## Double check NO's were build #TEST
import numpy as np #TEST
nov0 = np.array([0.99497, 0.8246, 0.7039, 1.15089, 3.98434, 3.4344, #TEST
1.66823, 2.0639, 1.4520, 4.27167, 2.23588, 2.0423]) #TEST
compare_arrays(nov0, np.linalg.norm(cas_wfn.Ca().nph[0], axis=0), 4, "Nat Orbs") #TEST
|