This is yet another part in my series of blogs about molecular modelling. This blog is going to be about predicting infrared spectrum of a molecule by calculation. Infrared (IR) sp

This is another part of my blog series on molecular modelling. I use GAMESS for the QM calculations, and Avogadro and wxMacMolPlt as the GUI. This post is going to be about basis s

This is another part of the series of blogs about molecular modelling, mainly about the actual usage of the software, rather than the detailed theory. The QM calculations are done

This is a part of the series of blogs on the basics of molecular modelling. The QM program GAMESS is used for the calculations. This post follows part 4, where the optimization of

This is part of an ongoing series of blogs giving a non-technical introduction to molecular modelling. This post is in a slightly different topic than the usual. In chemistry, visu

Computational modelling has now become a routine procedure in all branches of chemistry. From modelling crystals to organic reaction mechanisms, it is being used to predict data,un

This is the part 2 of the ongoing series of blogs, where I write about the how-to of the molecular modelling. These are focused mainly on its software side (GAMESS) instead of the

This is part of the ongoing series of blogs where I write about the how-to of the molecular modelling. This is mainly focused on the software side of it (GAMESS). Modelling transit