Small Games with Gaussian (3)

(Irony that my intro background picture is from GAMESS since I don’t have any cool Gaussian pictures to show at the moment.) Okay, you’ve got an optimized structure for a chemical by an ab initio method. You just spent months learning Hartree-Fock, then Density Functional Theory and even dabbled a bit in the nether regions […]

At Play With GAMESS (5)

This can be considered a continuation of my playing with the hydronium-water proton transfer as initially displayed here. This also returns somewhat to the Organic Chemistry Lie. In the process of mastering the use of Density Functional Theory (DFT) on GAMESS, I’ve also been playing with a tool called Multi-configuration self-consistent field (MCSCF). One of […]

At Play With GAMESS (2)

Rather than make a post that is six miles long with updates, new posts with new content seem like a good idea. For most people this would be an easy idea! I’ve continued to learn with GAMESS. The functionality that interests me the most is the capacity to use the background of automated quantum mechanical […]