/usr/share/psi4/samples/cbs-xtpl-func/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! optimization with method defined via cbs
# NOTE: gradient calcs accessed through an alias to cbs (e.g., sherrill_gold_standard) aren't matching direct calls to cbs
molecule mol {
O
H 1 R
H 1 R 2 A
}
mol.R = 1.0
mol.A = 90.0
set g_convergence gau_verytight
E1 = energy(cbs, corl_wfn='mp2', corl_basis='cc-pV[DT]Z', delta_wfn='ccsd(t)', delta_basis='3-21g')
E2 = energy(sherrill_gold_standard, scf_basis='cc-pVTZ', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
G1 = gradient(cbs, corl_wfn='mp2', corl_basis='cc-pV[DT]Z', delta_wfn='ccsd(t)', delta_basis='3-21g', dertype='energy')
G2 = gradient(sherrill_gold_standard, scf_basis='cc-pVTZ', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
# Reset mol geometries
mol.R = 1.0
mol.A = 100.0
E = optimize(cbs, corl_wfn='mp2', corl_basis='cc-pV[DT]Z', delta_wfn='ccsd(t)', delta_basis='3-21g', dertype=0)
# Reset mol geometries
mol.R = 1.0
mol.A = 100.0
E = optimize(sherrill_gold_standard, scf_basis='cc-pVTZ', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
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