Prof. Su's group has recently developed the GKS-EDA(TD) method, which is based on GKS-EDA, for quantitatively investigating the nature of intermolecular interactions in excited states.

This is a major release with many new features, usability and performance improvements, and bug fixes.

Prof. Pavlo O. Dral will present the ongoing journey towards making excited-state simulations more accessible with the help of AI/ML.

This tutorial shows how to calculate vibrational spectra (infrared spectra and power spectra) from molecular dynamics trajectories.

We are pleased to announce that we have released the XACS Jupyter Lab, which is now available on the XACS cloud computing.