/usr/share/psi4/samples/cepa3/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 32 33 34 35 | #! cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
e_convergence 1e-10
d_convergence 1e-10
r_convergence 1e-10
basis cc-pvdz
freeze_core true
dipmom true
print 2
}
set qc_module fnocc
energy('cisd')
corr1 = get_variable("CISD CORRELATION ENERGY")
dipz1 = get_variable("CISD DIPOLE Z")
qzz1 = get_variable("CISD QUADRUPOLE ZZ")
set qc_module detci
property("cisd")
corr2 = get_variable("CI CORRELATION ENERGY")
dipz2 = get_variable("CI DIPOLE Z")
qzz2 = get_variable("CI QUADRUPOLE ZZ")
print_variables()
clean()
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