Magnets, how do they work? (part 5)

(The last piece to the puzzle. Previous sections can by found here: Part 1: Magnetic Field, Part 2: Magnetic Dipoles, Part 3: Magnetic Force, Part 4: Quantum Mechanical Spin) This post has been sitting on the back burner for a very long time now. I established the physical theory for what a magnetic field is […]

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 […]

Small Games with Gaussian (2)

Subtitle: Return of the G-quartet This post will mainly just be pretty pictures. As I’ve been working with Gaussian, I’ve found that some of my earlier work with GAMESS wasn’t holding up. I took the time to go back and see if a couple of my earlier efforts with the G-quartet were still valid, or […]

Small Games with Gaussian (1)

I don’t have a huge amount of time to talk about it at the moment, but something kind of cool has happened. This is a small extension off my quantum chemistry series. For much of the last year, I’ve been putting huge amounts of time into ab initio calculation using the General Atomic and Molecular […]

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 (4)

Another in my GAMESS series on quantum chemistry. GAMESS is unquestionably a magnificent piece of work. All the people who have produced it should be very proud. With the steady improvement of my skill using GAMESS, I was able to find the chemical reaction I was looking for in that earlier post. The basis set […]

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 […]

The Organic Chemistry Lie

Fallout from my learning about Molecular Orbital theory and Hartree-Fock. I’ve said repeatedly that Organic Chemistry is along the spectrum of pursuits that uses Quantum Mechanics. Organic Chemists learn a brutal regimen of details for constructing ball-and-stick models of complicated molecules. I’ve also recently discovered that chemistry –to this day– is teaching a fundamental lie […]