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Questions related from Soumya Ranjan Dash
Can anyone please share a sample input file or a script for running Gaussian 16 using GPUs? I have tried running this test, which completed successfully: %Mem=24GB %Chk=water %CPU=0-25...
30 March 2021 6,488 0 View
Dear All, I have a completed TD-DFT result with nstates=15. Now If I want to calculate again for 30 excited states. Do I have to restart the whole calculation from the beginning? Or is there any...
25 June 2020 3,463 1 View
Using TURBOMOLE, I am studying a mechanism of Heterolytic vs Homolytic cleavage. When the bond breaks, there are three possibilities a) Heterolytic Cleavage (RHF, singlet) b) Homolytic Cleavage...
16 October 2019 4,619 5 View
