Friday, January 10, 2014

Quantum chemical calculations just got easier

Quantum mechanical calculations on molecules are routine nowadays and our department has recently upgraded from a few individual licenses of outdated Gaussian and HyperChem software to a three-year site license of Spartan.  This windows-driven student-version software allows for Hartree-Fock, density functional theory, and more advanced calculations to be performed on molecules to determine energy levels and optimum geometry. It also enables the prediction of IR and NMR spectra.  The software was primary acquired for use in the upper-level inorganic chemistry and physical chemistry courses. Nevertheless we anticipate the spectra generating ability will be especially useful in the sophomore organic chemistry course and we would like to introduce students to the software as early as their freshman chemistry course when they are introduced to molecular orbitals.  Professor Feighery will introduce the software this semester in his inorganic chemistry course CHEM-C335.  Limited licenses of the more advanced Spartan'14 are also available on faculty computers and in the chemistry computer lab. The picture depicts the HOMO of phosgene.