Theoretical Chemistry
Scaling refers to the adjustment of computational resources or methods in quantum chemistry calculations to improve efficiency or accuracy. In the context of post-Hartree-Fock methods, scaling can involve altering the size of the basis set or the number of electronic configurations considered in calculations like Configuration Interaction (CI), Møller-Plesset perturbation theory (MP2), and coupled cluster methods. This allows researchers to manage the trade-offs between computational cost and the precision of results when modeling complex molecular systems.
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