/usr/share/doc/psi4/examples/cc2.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | #! 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
memory 250 mb
molecule h2o {
o
h 1 0.97
h 1 0.97 2 103.0
}
set globals {
basis 6-31G**
r_convergence 10
e_convergence 10
d_convergence 10
}
optimize('ccsd', dertype=0)
|