mopac

ECCE, the Extensible Computational Chemistry Environment: build molecules, set up and run NWChem, Gaussian, ORCA and MOPAC calculations on a workstation or cluster, and view the results. Linux, Windows and macOS. Originally developed at PNNL.

A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

Run sets of computational chemistry calculations in batch.

Public version of GMCALC: software to make easy working with Gaussian and MOPAC

Stochastic Conformation Analysis at semi empirical level with ab initio refinement​

QSPR models (MLR, PLS, SVR, kNN, decision tree) predicting organic pollutant sorption on polypropylene microplastics, with the full model-development history