Interface between MACE machine learning potentials and Gaussian 16 for enhanced IR spectroscopy calculations. Combines ML-accelerated dipole calculations with quantum chemistry for fast, accurate ...

Revision C02 installed on main-campus HPC clusters. This new version of Gaussian is now the default Gaussian module which can be loaded with: module load gaussian or using the module name explicitly: ...

In the first part of the course, we will start with an introduction to the Gaussian free field (GFF), which is an object which has been at the heart of some recent groundbreaking developments in ...