/usr/share/doc/psi4/examples/cc1.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 | #! RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
memory 250 mb
molecule h2o {
O
H 1 0.97
H 1 0.97 2 103.0
}
set {
basis 6-31G**
}
optimize('ccsd')
|