Documents Computational Spectroscopy II. ab initio Methods from part (g) Advanced Methods for Thermochemistry....

Slide 1 Computational Spectroscopy II. ab initio Methods from part (g) Advanced Methods for Thermochemistry Chemistry 713 Updated: February 28, 2008 Slide 2 Advanced Methods…

Documents Which method? We’re using Density Functional Theory (DFT) as it gives us the most accurate results...

Which method? ⢠Weâre using Density Functional Theory (DFT) as it gives us the most accurate results for transition metals in the least amount of time. Weâre using the…