Psi-k Administration Update

Dear Psi-k Community

This is just a quick update from Psi-k administration.

Firstly, I hope that you are all doing OK and that you are managing to adapt to this new and strange situation we all find ourselves in? The last few weeks have certainly been challenging for everyone.

I am now fully set-up for home working and will be answering all of the emails received over the last few weeks in the next day or two. Thank you for your patience. As you can imagine there were certain parts of my day-to-day job that needed to be prioritised in order to ensure that things could go on as normally as possible. Everything is now in order and I can start to catch up on emails and actions that had to be put to one side.

I hope that you all continue to stay safe and that we can return to normal quickly.

Best Regards



The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational
Materials Science Group of the Science and Technology Facilities Council (STFC), organized the 2019 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”.

CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available.

The school provided an overview of the underlying theory and fundamental issues affecting use of the code, with particular emphasis on practical issues in obtaining reliable data efficiently using modern computer hardware.

All information about the school can be found on this website:

Read the full workshop report here: MSSC2019_Psi-k_report