https://www.selleckchem.com/pr....oducts/Decitabine.ht
We also show that this new water centre results in a more reasonable surface potential contribution to the solvation free energies.It has been shown that coupled-cluster calculations with single-precision data are able to provide correlation energy with insignificant loss of accuracy. In this work, we employed consumer GPUs to accelerate open-shell spin-unrestricted CCSD and CCSD(T) calculations based on single-precision data. Some open-shell molecules are calculated to benchmark the acceleration performance of GPUs. In CCSD calculat
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