At Play With GAMESS (3)

The results of some calculations just need to be showcased. This ab initio chemical reaction simulation took a huge amount of time and effort to generate. Depicted here is an attack by hydroxide (-1 charge) on aminophosphate (-2 charge). The black ball is phosphorous, red is oxygen, white is hydrogen and blue is nitrogen. As […]

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 […]