There are several prominent challenges for anyone beginning to conduct quantum chemistry studies of transition metal complexes: generation of molecule structure, selection of electronic structure method for various simulation packages, workflow control, and post-processing of simulation results. molSimplify is a user-friendly open-source toolkit that enables seamless generation of candidate inorganic molecule structures, preparation and execution of Density Functional Theory (DFT) calculations, and some post-processing for each generated structure. Here we focus on extending the capability of molSimplify, enabling automated selection of electronic structure methods including both DFT and wavefunction based methods and automated control of simulations.  For automatic method selection, we develop a python module, MultirefPredict, which is a high-level cross-platform workflow that calculates widely used multi-reference diagnostics for any given molecular system, without users handling the input or output of quantum chemistry packages.  The backend quantum chemistry packages of MutlrefPredict supports several quantum chemistry packages based on both DFT and wavefunction based method, with calculation done on both CPU and GPUs. MultirefPredict guides the user to choose between single-reference and multi-reference based methods, which is essential for obtaining accurate results for transition metal containing systems. For in-situ control of simulation, we developed an automated workflow that checks the current status of geometry optimization using a “dynamic classifier” that predicts the probability of failure based on geometric and electronic structure information collected on the fly. The workflow terminates the simulation when it is predicted to fail, saving numerous computational resources. These open-source tools, which are accessible to the whole transition metal chemistry community, are anticipated to make transition metal chemistry simulation more automated and transparent.

<i>In-situ</i> automated analysis and control of transition metal chemistry simulation

2019 Fall National Meeting

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In-situ automated analysis and control of transition metal chemistry simulation