23 votes

What does B3LYP do well? What does it do badly?

B3LYP is still a decent functional at its level of theory (single-hybrid functional), but you're right that there's a general criticism of it, which I largely hear in the form of people saying things ...
I have no free time anymore's user avatar
20 votes
Accepted

What does B3LYP do well? What does it do badly?

I think this review┬╣ by Head-Gordon is a useful supplement to Nike's answer. Its combines a review of functional development, a benchmarking of various functionals, and an explanation of the design ...
Tyberius's user avatar
  • 15.5k
17 votes

What does B3LYP do well? What does it do badly?

I don't have too much to add to the answers of Nike Dattani and Tyberius, but I think the crux is that its capabilities have been historically overestimated. One particular failing of B3LYP is that it ...
Kristof Bal's user avatar
  • 1,331
9 votes

Best resources for someone going from experimental to computational chemistry

There are advantages for someone who has experience with both experiments and simulations. You don't mention your specific experimental expertise, but looking for topics (or postdocs) that bridge ...
Geoff Hutchison's user avatar
8 votes

How to model heterogeneous catalysis?

I did some work during my rotation in the Brooks group on surfaces that could act as abiogenesis sources (self-sustaining chemical reactions that become living organisms). Key considerations for ...
Raz Jugovic's user avatar
4 votes

How to model a doped surface?

You are showing an fcc (100) surface, and there is only one type of site to substitute. You want to generate a single-atom alloy (SAA) surface, then it doesn't matter which surface atom you replace ...
Shaun Han's user avatar
  • 1,845
3 votes

How to determine energy convergence threshold and force convergence threshold in Quantum Espresso

The parameters etot_conv_thr and forc_conv_thr determine the convergence thresholds for the ionic minimization. When the change ...
manju9's user avatar
  • 166
3 votes

How to model heterogeneous catalysis?

To add some further information to Raz's answer, it is also possible to talk about the nanoparticle case. With computing power getting stronger and codes becoming more efficient it is becoming more ...
Tristan Maxson's user avatar

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