Why do I start this blog?

There are several reasons:

  • Curiosity: I want to test new things, for example my first post on modern DFT functionals, which was claimed to be superior to many traditional functionals.
  • Inspiration: looking for papers and comments on MN15, I was inspired (and shocked) by this blog.
  • Last but not least: I want to share my experience using different computational chemistry codes and methods. I do not want to report how “fanta-stick” this software or this method is (as normally advertised). I just want to report the difficulties, the “bad” results that I had using these codes and methods. Publications have too many positive numbers and “bad” results are rarely reported and even being hidden. This is not good for science. We can not completely blame the scientists, we should also blame the whole system, including publishers, universities, and grant-holders. With “bad” results, it’s difficult to publish in a high-ranking journal and consequently, your profile is less attractive for universities and funding committees (comprised of highly-cited scientists).