I am frequently asked how to include an extra set of basis functions in a calculation or how to use an entirely external basis set. Sometimes this question also implies the explicit declaration of an external pseudopotential or Effective Core Potential (ECP). New basis sets and ECPs are published continuously in specialized journals all the time. The same happens with functionals for DFT calculations.

One of the most successful posts this blog has ever published was on certain nuances of the solvation calculations on PCM in G03. However there are some differences in the SCRF modules between G09 and G03 and I here present some of them as well as some tips to work with the new version. The SCFVAC keyword used to calculate the Gibbs Solvation Energy change is no longer available.

This title may sound like the one of an episode of the famous geeky sitcom The Big Bang Theory but it is not; it is in fact a far more interesting albeit less fun debate.

As I recently pointed out in an interview for a webinar titled The Future We Create, (sponsored by the Dow Chemical Co.) I believe we must clearly differentiate the concepts of Green Chemistry and Sustainable chemistry or we take the risk of confusing purpose and procedure; instead, having them both clearly defined we can use […]

The Future of Sustainable Chemistry As part of the ongoing events of the International Year of Chemistry, I was interviewed last month for a webinar titled “The Future of Sustainable Chemistry” which in turn is part of a broader series of webinars called “The Future We Create“. These events are sponsored mainly by the DOW […]

I was recently invited to participate in a series called The Future We Create . This event is the third installment in an ongoing conversation (sponsored by Dow Chemical) to explore how chemistry can collaborate with other sectors and concerned citizens to solve humanity’s most important challenges. The title of this installment is The Future of Sustainable Chemistry which will be aired next Tuesday! An official invitation follows.

A new look was needed in this site! and some more changes will be made in the next few days. A new page was added with the topics of the courses I’ve taught here at UAEMex, namely QSAR and Molecular Modeling. Another page was added for you all to leave questions which are hard to fit into other places of this blog.

Natural Bond orbitals NBO model troubleshooting for Gaussian 03, computational chemistry; population analysis; electronic structure calculations; G03; G09; ab initio calculations; molecular modeling

For over twenty years, there has been an ongoing scientific collaboration between the Institute of Chemistry  of the National Autonomous University of Mexico and the Faculty of Chemistry and Chemical Engineering of the Babes-Bolyai University located in the city of Cluj-Napoca, Romania.

The Institute of Chemistry of the National Autonomous University of Mexico becomes 70 years old this month, and to kickoff the year round celebrations our institution has organized a series of lectures with the notable presence of Nobel Laureate, and former student of this institute, prof. Dr. Mario Molina whose presence has become ubiquitous within the Mexican scientific community events given his status.

Last week I had a presentation at the Chemistry Institute in which I talked about the research I’ve been doing during the last year. Here I insert a link to my prezi presentation in which I make an outline of the project’s scope and goals, so not many results available yet.