/usr/share/psi4/samples/cbs-xtpl-opt/input.dat is in psi4-data 1:1.1-5.
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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 31 | #! Various extrapolated optimization methods for the H2 molecule
molecule h2 {
H
H 1 R
R = 1
}
# Conventional to keep angular momentum low
set {
scf_type pk
mp2_type conv
g_convergence GAU_VERYTIGHT
e_convergence 1.e-10
}
h2.update_geometry()
optimize('SCF/cc-pVDZ')
optimize('SCF/cc-pV[DT]Z')
optimize('SCF/cc-pV[DTQ]Z')
optimize('MP2/cc-pVDZ')
optimize('MP2/cc-pV[DT]Z')
optimize('MP2/cc-pV[TQ]Z')
#optimize('ci2/cc-pv[dt]z')
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