There was this following message on a GIAO calculation when trying to open the file in GaussView5.0 (it opens successfully in ChemCraft) CConnectionGLOG::Parse_GLOG() Failure reading NMR data Line Number 2414 When you go to said line (line 2414) you find the following string: Eigenvalues:-12345.6789 -12345.6789 -12345.6789 Which belong to the eigenvalues of the SCF NMR GIAO shielding tensor.

“Well, where else were they supposed to appear?” I was sent this error along with the previous question for a failed optimization.

This week marks the 10th anniversary of this little blog! It’s crazy to think a pet project that I took on during my last year as a postdoc is still going on after a decade of recording the work of our group in computational chemistry and it is also a happy coincidence that this year […]

Quick Post on preparing Gaussian input files from PDB files. If you’re modeling biological systems chances are that, more often than not, you start by retrieving a PDB file.

We celebrate the successful thesis defense of Gustavo “ Gus ” Mondragón who has now completed his Masters degree and is now on to getting a PhD in our group.

Calculating the p K a value for a Brønsted acid is very hard, like really hard. A full thermodynamic cycle (fig. 1) needs to be calculated along with the high-accuracy solvation free energy for each of the species under consideration, not to mention the use of expensive methods which will be reviewed here in another post in two weeks time.

Just as I was thinking about the state of Mexican scientific environment in the global scale, Prof. Dr. Gabriel Merino from CINVESTAV comes and gets this prize awarded by the International Center for Theoretical Physics (ICTP) and the Quantum ESPRESSO Foundation, showing us all that great science is possible even under pressing circumstances.

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 developing countries is also filled with so many hurdles that it makes you wonder if it is all worth the constant frustration.

The RMFQT meeting is a long standing tradition within the Mexican Comp.Chem. community; a tradition that is now transcending our borders as more and more foreign students and researchers take part of this party, for it is a festive occasion indeed. This was the first time the RMFQT was held at a private institute, The Monterrey Institute of Technology. As in previous years, our lab contributed with a four posters and one talk by yours truly.

Two new papers on the development of chemosensors for different applications were recently published and we had the opportunity to participate in both with the calculation of electronic interactions.

The Weak Link Approach (WLA) is a successful strategy for allosterically controlling the formation of cavities¹ and the access to them² through the action of reversible hemilabile-bond formation around an organometallic center.