PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost

An unsupervised computational protocol is proposed with the aim of obtaining accurate structures of large molecules in the gas phase at the cost of standard density functional theory (DFT) computations. The whole workflow is fully automated and provides optimized equilibrium geometries and ground state rotational constants to be directly compared with experiments. The results for a panel of molecules of biological or medicinal interest show that the accuracy of the results delivered by the new tool at the cost of a single DFT geometry optimization is close to that delivered by state-of-the-art composite wavefunction methods for small semi-rigid molecules.

Automated summary

An unsupervised computational protocol is proposed to obtain accurate structures of large molecules in the gas phase. The protocol is fully automated and provides optimized equilibrium geometries and ground state rotational constants for comparison with experiments. Results for biological or medicinal molecules show that the accuracy of the new tool is comparable to state-of-the-art composite wavefunction methods.