Correlation-Driven Spin-Component-Scaled Second-Order Moller-Plesset Perturbation Theory (CD-SCS-MP2).

ABSTRACT: Møller-Plesset second-order perturbation theory (MP2) is one of the most popular and successful methods in computational chemistry, but it is not without disadvantages. It fails to capture nondynamic correlation, overestimates dispersion interactions in strongly polarizable systems, and inaccurately describes delocalized molecules. Spin-component scaling techniques improve MP2 energies by compensating for the fact that, in general, opposite-spin correlation plays a significantly greater role than same-spin correlation. On average, SCS-MP2 improves the reaction energies of small organic molecules, vibrational frequencies, thermodynamic properties, and π-stacking interactions; however, the optimal scaling values are known to be system-dependent, resulting in multiple SCS-MP2 methods. In this

SUBMITTER: Paulau A 

PROVIDER: S-EPMC12529911 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature