Benchmarking QM theory for drug-like molecules to train force fields

Poster presented at CUP XXI, March 08, 2022 - March 10, 2022, Santa Fe, New Mexico, USA. Abstract: A wide range of density functional methods and a large number of basis sets are available to derive the electronic structure and properties of molecules. Estimating the accuracy of theory level for desired properties, and choosing a method with a low computational cost, need a comprehensive evaluation of the methods on a test set of representative molecules. This study shows benchmark on torsiondrives of small molecules with respect to CCSD(T)/CBS//MP2/heavy-aug-cc-pvtz level of reference