A variant on the CREST iMTD algorithm for noncovalent clusters of flexible molecules.

Conformational ensemble generation and the search for the global minimum conformation are important problems in computational chemistry. In this work, a variant on the conformer-rotamer ensemble sampling tool (CREST) iterative metadynamics (iMTD) algorithm designed for determining structural ensembles and energetics of noncovalent clusters of flexible molecules is presented. We term this new algorithm a low-energy diversity-enhanced variant on CREST, or LEDE-CREST.

Intermolecular Interactions of Pyrene and Its Oxides in Toluene Solution.

In this work, the conformer-rotamer ensemble sampling tool (CREST), with the underlying semiempirical GFN2-xtb method, was used for automated geometry exploration of the homodimers of pyrene, pyrene-4,5-dione, and pyrene-4,5,9,10-tetraone, along with the heterodimer of pyrene and pyrene-4,5,9,10-tetraone. Geometries and energies of the dimers were further refined at the ωB97X-D4/def2-TZVP level of theory, both in the gas phase and in toluene solution. Computations in solution were handled using the CPCM (conductor-like polarizible continuum model) and SMD (solvation model based on density) models.