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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 | #! RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input.
#! This version tests the FROZEN_DOCC option explicitly
memory 250 mb
molecule bh {
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
}
set {
docc [3, 0, 0, 0]
frozen_docc [1, 0, 0, 0]
basis cc-pvqz
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
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