Suits

I was complaining about how constantly applying for grants is too tedious and may drive people out of science. But I also just remembered what I don't like in corporate life: suits. It's not so much that I mind spending ten minutes in the morning to make sure that I have a clean shave and that everything fits. It is that being "a suit" is really a whole different life style. Especially when it comes to transportation: Can I hop on my bike and cycle to work if I want to? No. Can I run home from work? Yes, but it is a logistical masterpiece. Can I just go somewhere after work and relax? Yes, but I'd have to be really careful.

If wearing a suit would be immediately related to productivity, I could see why wearing one makes sense. But doing all this just for appearance seems kind of unnecessary to me. So I am happy, I don't have to do that, at least.

Rydberg states

Rydberg states can be seen as ionized molecules that are circled by a loosely bound electron. Because of their diffuse character, the central molecule appears almost like a point charge to the electron. And the states resemble the excited states of atomic hydrogen (the Rydberg series).

The example we are currently working on is morpholine. The highest occupied molecular orbital is a regular tight non-bonding orbital.
The LUMO (which also corresponds to the first excited state) is a diffuse s-type orbital.
The next three orbitals (yielding the next three states) are of p-type character. The first one is antisymmetric with respect to the molecular symmetry plane (i.e. it is of a" character).
And two more p-type orbitals follow in the other spatial directions.

It took some attempts to actually get nice pictures of the Rydberg orbitals. The problem is that they are very large and most programs in their default settings will not sample these areas. What I ended up doing is the following:

Use Turbomole to create .plt files but use a non-standard larger grid.

$pointval mo 23-30
grid1 vector 1 0 0 range -15,15 points 200
grid2 vector 0 1 0 range -15,15 points 200
grid3 vector 0 0 1 range -15,15 points 200

These files can be imported into VMD for plotting. For technical details and a script for automatizing it, see my earlier post.

Three bound copies / printed on one side only

Science funding agencies always make me feel more like a beggar than like a highly qualified scientist. And the problem is that this is somehow a self-fulfillig prophecy. Compared to industry, an academic career already pays less and offers you no job-security. If they are even trying to take your dignity, you have to be quite an idealistic person to stay in. The very reason why science funding agencies exist, is that they are trying to make highly motivated people work on basic research, since this may benefit society in a way that is not possible through for-profit research. The funded scientists are no beggars but the very reason why these agencies even exist. And any kind of negative selection that might make motivated people turn away is definitely not in the interest of these agencies.

I am of course grateful for the Humboldt foundation in general. But I am wondering what kind of unworldly bureaucrat wrote the "Guidelines for completing the application".

a) Application form (printed on one side only)
b) Curriculum vitae (printed on one side only)
c) Research plan (printed on one side only)
d) Key publications (list printed on one side only / three bound copies)
...

What annoys me about that? First that these things have to be provided in printed form: There is such a thing as the internet, which allows transportation of information faster, cheaper, and with a smaller carbon footprint. Then why do you have to print it one-sided? Because only an increased footprint shows that you are really serious? Or because it is fun if every folder is twice as thick? And finally, why is "printed one side only" written for every single point on the list? Because the desired "highly qualified applicants" are too stupid to read it if it only says it once? I guess, people did not do it. But only because of environmental or practical considerations and not because they did not understand it when it was written only once.

I personally can swallow my pride (somehow) and apply. But I wonder for how many people things like this are the tipping point for a career in the industry or economy where they get more money and have a safe job for more than one or two years. And ideally a secretary does some of the bureaucratic things, so that they can actually focus their work time on the things they received many years of specialized training for.

Density embedding

I liked this paper by J. Neugebauer. And of course his cover picture already caught my sympathy. Do you recognize green fluorescent protein and rhodopsin?

The article is about density embedding schemes. And what advantages density embedding has over QM/MM. And finally - which is quite challenging - how to get a polarizable environment in a frozen density embedding formalism.

A nicely written paper - something about DFT, where I feel like I understood part of it (which is quite an accomplishment).