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ABSTRACT:
SUBMITTER: Sen S
PROVIDER: S-EPMC7948255 | biostudies-literature | 2021 Mar
REPOSITORIES: biostudies-literature
Sen Sangita S Tellgren Erik I EI
Journal of chemical theory and computation 20210212 3
In this article, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect of correlation on exotic response properties such as molecular electronic anapole susceptibilities is studied and the performance of the various density functional approximations are benchmarked against CCSD and/or MP2. Atoms and molecules are traditionally classified into "diamagnetic" and "paramagneti ...[more]