COSMO-SMD Initialization (regarding solvent accessible surface area)

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Forum Vet

9:27:59 PM PST - Tue, Dec 29th 2015
Even without the patch installed, there are no such cosmo initialization problems you described existing for your CdTe with an absorbed hydrogen atom and protonated pyridinium cation calculations, and the latter one converges at the 6th step, which takes 226.0 seconds for a 3-core run.