Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models
The conductor‐like polarizable continuum model (C‐PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in quantum chemistry. We have previously implemented C‐PCM solvation for Hartree‐Fock (HF) and density functional theory (DFT) on graphical processing units...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
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Wiley
2020
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| Online Access: | https://hdl.handle.net/1721.1/123830 |