Workflows and Automation¶
Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
Keywords: batch jobs from the GUI, AMSjobs, AMSprep and AMSreport, basis sets
Multiple molecules, conformers, multiple methods
Keywords: conformer generation, Boltzmann weighted spectra, SDF files, multiple molecules in AMSinput
Multiscale modeling of OLED devices
Keywords: organic electronics, OLED, physical vapor deposition, thin-film morphologies, Ionization Potentials (IP), Electron Affinities (EA)