Small Molecule Computational Tools in the Department,
Including a Nifty New Vibrational Package by My Student
Andrew Cooksy, SDSU CHemistry
Abstract
I'll review some of the programs and methods that we have on
hand for (mostly small) molecule quantum chemistry, with emphasis on the
things I find most interesting and some of the dangers of trusting these
programs with larger systems. We've also just developed a package for
predicting the vibrational properties of (really small) molecules with
up to three strongly coupled and highly anharmonic modes, and I'd like
to show that off.