Our group contributes to and develops the following software:
TeraChem
TeraChem is a GPU-driven quantum chemistry code, with a particular focus on large systems and direct dynamics simulations. We have contributed the following methods to it:
Dynamically weighted complete active space self-consistent field
FlexiBLE QM/MM boundary potential
Integral exact direct reaction field – a multistate polarizable QM/MM method
FlexiBLEPlugin
FlexiBLE is a QM/MM boundary potential that maintains QM/MM separation for diffusible particles (e.g. liquids). We have implemented the method as an open-source OpenMM plugin.
Polarization Integrals
The integral exact direct reaction field method requires analytical one-electron integrals of long-range field-like operators in a Cartesian Gaussian basis. Due to short-range damping terms, these integrals are not available in most integral libraries, so we created our own, with both CPU and GPU implementations. The library is open source.