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Questions related from Soumya Ranjan Dash
What is the correct way to calculate the BSSE correction for a molecule having 3 fragments? Please see the attached image for details. I know the values are pretty close but still I would love to...
26 October 2023 4,024 1 View
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 6,578 0 View
I am only interested in calculating Singlet-Triplet energy (EE+ZPE) for a system of 154 atoms. However, due to resource limitations, I cannot complete the freq calculation for the triplet...
19 October 2020 7,386 3 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 3,530 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 4,766 5 View
