Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages
We present benchmark binding energies of naturally occurring gas molecules CH4, CO2,
and H2S in the small cage, namely, the pentagonal dodecahedron (512)(H2O) 20, which is …
and H2S in the small cage, namely, the pentagonal dodecahedron (512)(H2O) 20, which is …
Harnessing the power of multi-GPU acceleration into the quantum interaction computational kernel program
We report a new multi-GPU capable ab initio Hartree–Fock/density functional theory
implementation integrated into the open source QUantum Interaction Computational Kernel …
implementation integrated into the open source QUantum Interaction Computational Kernel …