ACS Energy Letters paper out

Check out our 'just accepted' paper [at ACS Energy Letters] on future prospects in quantum chemistry for research in materials and energy research (link here). Given the fast paced advancements in artificial intelligence and learning algorithms, we believe they will have considerable impact in computational chemistry. If the application of DFT survives this wave, an algorithm may choose or create a dft model for you to study some specific material, and its properties; or even come up with a candidate material for a given application. Otherwise, new forms of computer-generated theoretical models might arise for these purposes


Book on Group Theory

Browsing for irreps the other day I found this recent book on group theory and applications. It's an interesting and useful reference, includes formalism and examples of groups in solids and molecules. Link:

Printing correlation energy in nwchem dft calculations

I learned the hard way (examining the code, the variables nexc [sometimes nExc] and idecomp are confusing) that the keyword "decomp" activates decomposition of the exchange-correlation energy into exchange and correlation. So the dft block should look like: