Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale biomolecular systems can be limited by computational expense of both the gas phase electronic structure and the solvation interaction. We have previously …