We introduce a new implementation of the Driven Similarity Renormalization Group Multireference Perturbation Theory (DSRG-MRPT2) [<i>J. Chem. Theory Comput.</i> 2015, <i>11</i> (5), pp. 2097–2108].  The DSRG-MRPT2 is free from the divergences due to small energy denominators, size consistent and noniterative.  The new implementation uses density fitting and Cholesky decomposition to increase the range of applicability of this method.  A new algorithm is proposed that takes advantage of the structure of the reduced density matrices.  By taking advantage of the structure of the density matrices, we are able to treat much larger systems.  We will present results on the modeling of singlet-triplet splitting in a variety of molecules.  The set of molecules will include organic diradicals such as naphthynes and the computation of exchange coupling for transition metal complexes.

Application of the DSRG-MRPT2 in singlet-triplet gaps in organic diradicals and transition complexes

251st National Meeting (2016)

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