/usr/share/doc/psi4/examples/cc3.dat 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 | #! cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency
#! analysis by finite-differences of gradients
molecule h2o {
0 1
O
H 1 0.97
H 1 0.97 2 103.0
}
set {
basis 6-31G**
r_convergence 10
e_convergence 10
}
optimize('ccsd')
ccsd_e, ccsd_wfn = frequencies('ccsd', dertype=1, return_wfn=True)
fd_freqs_grad = ccsd_wfn.frequencies()
ccsd_e, ccsd_wfn, frequencies('ccsd', dertype=0, return_wfn=True)
fd_freqs_energy = ccsd_wfn.frequencies()
|