/usr/share/psi4/samples/ocepa-freq1/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 29 30 | #! OCEPA cc-pVDZ freqs for C2H2
molecule {
0 1
C 0.000000000000 0.000000000000 0.613925250708
C 0.000000000000 -0.000000000000 -0.613925250708
H 0.000000000000 -0.000000000000 1.692424754459
H 0.000000000000 -0.000000000000 -1.692424754459
}
set {
basis cc-pvdz
guess sad
mo_maxiter 200
}
# Test against Analytic second derivatives from PSI3. #TEST
grad_freqs = psi4.Vector(7) #TEST
grad_freqs.set(0, 0, 513.956) #TEST
grad_freqs.set(0, 1, 513.956) #TEST
grad_freqs.set(0, 2, 722.308) #TEST
grad_freqs.set(0, 3, 722.308) #TEST
grad_freqs.set(0, 4, 1977.857) #TEST
grad_freqs.set(0, 5, 3406.952) #TEST
grad_freqs.set(0, 6, 3497.387) #TEST
cepa_e, cepa_wfn = frequencies('olccd', dertype=0, return_wfn=True)
fd_freqs = cepa_wfn.frequencies() #TEST
compare_vectors(grad_freqs, fd_freqs, 0, #TEST
"Frequencies by gradient points vs. Frequencies by energy points to 1 cm^-1 ") #TEST
|