TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client–server model

The routine use of electronic structures in many chemical simulation applications calls for efficient and easy ways to access electronic structure programs. We describe how the graphics processing unit (GPU) accelerated electronic structure program TeraChem can be set up as an electronic structure s...

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Bibliographic Details
Published in:The Journal of chemical physics 2023-01, Vol.158 (4), p.044801
Main Authors: Cruzeiro, Vinícius Wilian D., Wang, Yuanheng, Pieri, Elisa, Hohenstein, Edward G., Martínez, Todd J.
Format: Article
Language:English
Subjects:
Basis functions
Buffers
Chromophores
Electronic structure
Fluorescence
Free energy
Graphics processing units
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Physics
Programming languages
Quantum mechanics
Servers
Simulation
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