In this new post I will address some issues regarding the correct use of the terminology used about basis sets in ab initio calculations. One of the keys to achieve good results in ab initio calculations is to wisely select a basis set; however this requires some previous insight about the specific model to use, the system (molecule/properties) to be calculated and the computational resources at hand.

Yesterday, on December 25th prof. Silaghi passed away. He leaves us all, his students, co-workers, friends and relatives with a deep hole in our hearts. We all witnessed what a hard year he had in terms of health and we are solely comforted by the thought of him not suffering anymore. I hereby send my condolences to his wife, children and grand children hoping they find comfort and peace.

This year went by in a heartbeat. A lot of things happened and some nice research was performed. I especially enjoyed the summer in Hungary and working at Pecsi Tudomanyegyetem.

I’m posting this white paper “as is” but I will keep on coming back to update it; the thing is that I haven’t had the time to post anything else lately and if I don’t do it like this then I will never get it out. Please be kind on your comments and ratings! For a more thorough discussion of NBO analysis please check out the references.

This is the second post on a series which will try to address common technical questions in computational chemistry that recursively appear on the CCL. The Natural Bond Orbitals analysis is a powerful tool in population analysis calculations which is more robust than the traditional Mulliken approach, if for no better reason because its almost insensitive to the change of basis set while Mulliken’s P.A. is highly sensitive to basis set effects.

My boss just told me a few days ago he may not be able to make it to a workshop in Bucharest, which is actually more of a bilateral conference between Romania and South Korea. So it seems I’m due up for making a presentation for this meeting on next Wednesday (that is the day after tomorrow!). The down side? I’m not available tomorrow (Sep.

Polarizable continuum model PCM troubleshooting for Gaussian 03, computational chemistry; solvation model; G03; G09; ab initio calculations

After two months of working at Pécsi Tudomanyegyetem in the research group of Prof. Kunsági-Máté Sándor, I go back now to my previous office at the Babes-Bolyai University in Cluj-Napoca, Romania. Working here at Pécs has been a stimulating experience as well as a very productive one. We managed to obtain enough data as to prepare a couple of papers, which should be ready for submission in about a month.

Science permeates into the collective mind of a society not only through school but also through the form of popular media such as the TV or in the case of this post comic books. For a long time now, the group of

Another scientific concept that is hard to grasp by laypeople and that to my opinion has been the center of much distortion in the chemistry classroom, is the thermodynamical function Entropy, S . More often than not, S is said to be a measure of “disorder” and people just take it! If one was to define disorder then one would have to also define order: Is my apartment too entropic? what about my life?

Although classifications and rankings do not define the range or scope of work a person/group can do, they are usually popular to look at, unfortunately these views are sometimes misleading in the decision making process, e.g. funding. How expensive is in average our science compared to that of say organic chemists?