Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals
The practical utility of Møller–Plesset (MP) perturbation theory is severely constrained by the use of Hartree–Fock (HF) orbitals. It has recently been shown that the use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could lead to a significant reduction in MP3 error [Berte...
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2020
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