Hello! I am currently interested in implementing ECD as a method of determining the absolute configuration of my products. As a part of process I need to calculate CD spectra for my products. My products are aldols, and have one sp3 carbon with a free rotation around it. Is it necessary to make confirmation analysis for each of the products, or does geometry optimization give me the most proba…

Im trying to simulate an EPR spectrum in gaussian, I used prop=epr and output=pickett but I dont know how to interpret the results and generate an epr spectrum submitted by /u/pauldirac92 [link] [comments]

Hey all! Working on some computations for a project I am starting regarding lead chelation in water and I've just been shooting around in the dark for the past few months. Essentially looking at geometry optimizations and want to move up to getting some solid energy comparisons of complexes, but I often find myself with too many questions to make solid decisions on how to set up calculation…