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Pierre-Francois Loos 2022-03-09 08:59:42 +01:00
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@ -74,11 +74,11 @@ For higher orders of hCI and excitation-based CI,
the additional computational burden related to orbital optimization usually do not compensate the marginal improvements compared with results obtained with Hartree-Fock orbitals. the additional computational burden related to orbital optimization usually do not compensate the marginal improvements compared with results obtained with Hartree-Fock orbitals.
The exception is orbital-optimized CI with single excitations, a minimally correlated model displaying the qualitatively correct description of single bond breaking, The exception is orbital-optimized CI with single excitations, a minimally correlated model displaying the qualitatively correct description of single bond breaking,
at a very modest computational cost. at a very modest computational cost.
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