The strength of a chemical bond can be defined as the change in enthalpy when a bond is homolytically broken into two radicals. Bond dissociation energy is thus the measure of the strength of a bond and, while it is temperature dependent, it can be calculated by DFT or ab initio methods. In this tutorial we're going to calculate the C-H bond dissociation energy (BDE) in the methane (CH4) molecule, one of the strongest aliphatic bonds in organic chemistry.

Nature Reviews Chemistry - Ahead of his 60th birthday, Omar Yaghi discussed his life in science so far and where he believes is the exciting space for future developments.

2025 was declared by UNESCO as the International Year of Quantum Sciences, bringing a lot of celebrations, however much of the discourse is dominated by physicists and quantum technologists, some of which proclaim the dawn of the new "quantum revolution". Yet, amid the excitement, I can't help but notice that quantum chemistry remains underrepresented, despite being the discipline that has arguably done the most to turn quantum mechanics into a practical, predictive science.

Unrecognized potential number 6 in GetPot A rather silly error in Gaussian, but one that seems to be common and to which I haven't found any posted solutions, so here goes mine. This error shows up when reading an external basis set and looks like this (color emphasis mine): Rotational constants (GHZ): 0.0492351 0.0073969 0.0065324 Leave Link 202 at Tue Sep 30 16:14:43 2025, MaxMem= 104857600 cpu: 1.5 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== Unrecognized potential number 6 in GetPot.

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In this tutorial, we shall prepare a figure using DensToolKitViewer 2.1.0 (or later) to select the viewing angle of the molecule, for whenever the default view isn't the optimal viewpoint or to get various for comparison. Installation and main controls were already covered in a previous post, as well as an update for ease of use. We use the file…

The new DensToolKitViewer just got even better! So, if you want to update DTKViewer to make the most of the new features, in this tutorial we shall compile and install DensToolKitViewer. We provide the explicit steps to compile under Ubuntu and under MacOSX. We will assume that the git repo is cloned in /home/your_username/Downloads. For this, execute the following commands…

Preparing publication quality images from your calculations is essential. To pre-visualize images to get the best orientations of your molecule, DTK2.0 includes two options: a new GUI called DensToolKitViewer and DTKQDMol. To install DensToolKitViewer, you need CMake and the QT-5 libraries all of which you can install in the following way (Ubuntu): ~$sudo apt install -y qtbase5-dev qt5-qmake cmake freeglut3-dev qtdeclarative5-dev ~$cd /path-to-denstoolkit/src/dtkview ~$mkdir build ~$cd build ~$cmake ..

DensToolKit2 is a versatile open-source, cross-platform, suite of programs for analyzing electronic densities calculated from various sources and getting cool plots for some of the most popular sca…