Polarizability and Hyperpolarizability in Gaussian
Calculating both Polarizability and the Hyperpolarizability in Gaussian is actually very easy and straightforward. However, interpreting the results requires a deeper understanding of the underlying...
View ArticleThe Local Bond Order, LBO (Barroso et al. 2004)
I don’t know why I haven’t written about the Local Bond Order (LBO) before! And a few days ago when I thought about it my immediate reaction was to shy away from it since it would constitute a blatant...
View ArticleMaru Sandoval M.Sc. – Our First Graduate Thesis
It is with great pride that I’d like to announce that for the first time we have a Masters Student graduated from this Comp.Chem. lab: María Eugenia “Maru” Sandoval-Salinas has finished her graduate...
View ArticleNo, seriously, why can’t orbitals be observed?
The concept of electronic orbital has become such a useful and engraved tool in understanding chemical structure and reactivity that it has almost become one of those things whose original meaning has...
View ArticleComputational Chemistry from Latin America
The video below is a sad recount of the scientific conditions in Mexico that have driven an enormous amount of brain power to other countries. Doing science is always a hard endeavour but in...
View ArticleOrbital Contributions to Excited States
This is a guest post by our very own Gustavo “Gus” Mondragón whose work centers around the study of excited states chemistry of photosynthetic pigments. When you’re calculating excited states (no...
View ArticleWhat do we talk about when we talk about Empty Orbitals?
My biggest pet peeve regarding the perception of experimental chemists about theoretical chemistry relates to the physical interpretation of orbitals. Every now and then there’s a serious claim about...
View ArticleThe contradictory “complexity” of the wave function
My mind blew the day I learned about the existence of imaginary numbers. My high school teacher nonchalantly just brought them up as something that was invented to give an answer to what the square...
View ArticleIs your Wavefunction stable?
So you optimized your molecule, you found all real frequencies, you’re done! right? Well, maybe not. When molecules are well-behaved you probably can either use a restricted or an unrestricted method...
View ArticleThe X-Mas ‘Chemistree’ that came from Mexico – Prof. Jaime Keller
One of the first things I remember learning about chemistry in middle school (back in the early nineteen nineties) was how to write the electronic configuration of atoms using a sort of arcane code of...
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