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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #! MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex
#! Size vs cost tradeoff is rough here
molecule he_tetramer {
He 0 0 0
--
He 0 0 4
--
He 0 4 0
}
set {
e_convergence 1.e-10
d_convergence 1.e-10
}
energy('MP2/aug-cc-pV[D,T]Z', molecule=he_tetramer, bsse_type=['cp', 'nocp', 'vmfc'])
|