Looking for your contribution

As you might notice, I stop writing for a while, just because of two reasons: I have a life (duh?) and I can only write when I'm free It's not easy to come up with something interesting to write So, the point is, I'm calling for contributions from the readers. If you have interesting stories …

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Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

In two(!) previous posts, I criticized the work of Eunji Sim et al. on the so-called HF-DFT. See here, and here. Guess what, it is finally published after 6 months peer reviewing, see here. So today, I am officially reviewing the paper (my first time, please be gentle!). Disclaimer: this is my personal opinion. The authors, …

Going to China for a conference! (part 2)

Continuing my adventure to China. Read part 1 here with a wonderful abstract. Day 9: It seems that my abstract is professional enough so that Elsa doesn't recognize that she is being trolled. Elsa is also so smart that she proposes me three options for my talk based on my abstract. Dear Thomas, According to …

Going to China for a conference! (part 1)

Your email is constantly spammed by predatory conferences and journals? Mine too. And now, it's time for me to strike back. I'm answering a spam email from BIT Life Sciences, which inviting me to their WCAM-2018 conference in Xiamen, China. I suppose the conference is real (see the cover picture), but for sure it is …

My banana is bigger than yours, so it must be better

Finally, I put effort into writing something, not particularly on any calculations that could be published on some high-impact-factor-journals, or any ground-breaking discovery in computational chemistry (such as C2 has 4 bonds). I just read a comedy in the Orca forums and would like to share with you. This is a conversation between two computational …

How many bonds are there in diatomic carbon (C2)?

Question: How many bonds are there in diatomic carbon (C2)? Answer: Who cares? It's a waste of time! Well, in the last ten years, there are debates about the "nature" of C2 chemical bond, leading to a bunch of papers in high-impact journals. A group of people claim that there are four bonds. Some say there are …

Paper review: pancake-bonded p-dimers: dispersion is not enough

A new challenge for DFT: pancake bond. In a nut-shell: The pancake bond is an intermolecular interaction between pi-radicals. Pancake bonding can be considered as a combination of van der Waals interaction and interaction between singly occupied molecular orbitals (SOMOs).   Kertesz et al. very recently showed that it's very difficult to describe the interaction …

Which DFT functionals I want to try after Watoc 2017?

Finally I arrived home. During a long flight, I was thinking about what I have learned during Watoc and I decided to write them down during the flight. Quite a lot! I realize that during Watoc 2017, I was always attracted to DFT talks since DFT is the first method I used for my research. …

Watoc 2017, a negative review

Watoc 2017 is over, and I am exhausted. Tomorrow I have a long-haul flight back to my poor country. The conference is great, with many excellent talks. The organization is "German style": exact and efficient. There are several talks I'm going to discuss in this post, not because they are excellent, but because they raise …

Playing with HF exchange in DFT

Let me get this straight, it's a very bad idea to change the HF exchange in a functional, just in order to fit your expectation or the experimental results. But today, I'm going to do this horrible thing. The reason comes from this Watoc abstract from Burke et al. Basically, the authors claimed that For Fe(II) …