JARVIS_QM9_STD_JCTC

The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at quantum-machine.org. Units for r2 (electronic spatial extent) are aRVIS is a set of tools and collected datasets built to meet current materials design challenges.For the first iteration of DFT calculations, Gaussian 09’s default electronic and geometry thresholds have been used for all molecules. For those molecules which failed to reach SCF convergence ultrafine grids have been invoked within a second iteration for evaluating the XC energy contributions. Within a third iteration on the remaining unconverged molecules, we identified those which had relaxed to saddle points, and further tightened the SCF criteria using the keyword scf(maxcycle=200, verytight). All those molecules which still featured imaginary frequencies entered the fourth iteration using keywords, opt(calcfc, maxstep=5, maxcycles=1000). calcfc constructs a Hessian in the first step of the geometry relaxation for eigenvector following. Within the fifth and final iteration, all molecules which still failed to reach convergence, have subsequently been converged using opt(calcall, maxstep=1, maxcycles=1000)