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 …

The Scale of Blindness

I don't have a huge amount of time to write, but I do have to say at least something. I read an article on CNN that makes me want to weep. Flat Earth belief is exploding precipitously. The problem I have is a very simple one. You cannot argue with a flat earther. Flat earthers …

How to see that the Earth is round

I decided to try to collect readily made, non-satellite observations which help confirm the roundness of the Earth. These are things you can go and actually see in the world around you which are either a direct consequence of the roundness of the earth, or a direct observation of it. I repeat myself: the things …

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 …

At Play with GAMESS

(Upgraded to its own post from here.) This was an attempted saddle point search in GAMESS trying to find if a transition state exists in the transfer of a proton from one water molecule to another (for formation of hydronium and hydroxide.) This is the weirdest thing I've seen using GAMESS yet. This is not …

Quantum Physicist Self Evaluation

(This post was generated in response to a Quantum University Crank over the last month and tacked at the end of my Quantum University post. I left it there for the Quantum U jackasses to come and gawk and pretend their pseudoscience will give them some supernatural powers, but I also post it here because …

Grade A crankery at Quantum University (part 2)

This is a repost of a section of my original quantum university post. I decided that I wanted to put it up as its own blog entry so that it would have some opportunity to be read in its own right. A comment has lead me to believe that the august body of Quantum University …

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 …