/usr/share/psi4/samples/cc26/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 | #! Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
molecule h2o {
0 1
H -0.107055195862289 0.000000000000000 -1.832806614599657
O -0.107055195862289 0.000000000000000 0.094714436481352
H 1.806098405595803 0.000000000000000 0.329620161376194
units bohr
}
set {
basis DZ
roots_per_irrep [1, 0, 0, 0]
}
analytic_grad = gradient('eom-ccsd')
findif_grad = gradient('eom-ccsd', dertype=0)
compare_matrices(analytic_grad, findif_grad, 5, "RHF-EOM-CCSD finite-diff. (3-pt.) vs. analytic gradient to 10^-5") #TEST
# Use 5-pt. formula
set findif points 5
findif_grad = gradient('eom-ccsd', dertype=0)
compare_matrices(analytic_grad, findif_grad, 7, "RHF-EOM-CCSD finite-diff. (5-pt.) vs. analytic gradient to 10^-7") #TEST
|