Computation

Instructions for various computational workflows in the Gair Group

Table of contents

• Setup ORCA - Instructions for intalling ORCA and ChimeraX+SEQCROW for local DFT calculations.
• Code-Free DFT - A guide to running local ORCA calculations
• Predict Infrared Spectra - Predicting IR spectra
• Model UV-Vis - model UV-vis spectra
• DFT on MSU High Performance Computing - submit DFT jobs to HPC at MSU