Myeongjun Kim

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Questions related from Myeongjun Kim

How Should BSSE Calculations Be Set Up in Gaussian 16? Opt/Freq/SP Settings and Partial Charge Analysis?

Hello everyone, I am performing a BSSE (Basis Set Superposition Error) calculation using the Counterpoise=2 option to calculate the hydrogen bonding energy between two small molecules with...

28 November 2024 3,415 2 View

Is it possible to calculate 'dielectric constant' with DFT calculation?

Hello everyone, I am interested in DFT calculation and liquid electrolytes. I want to make some kind of my own data base of electrolytes, and I want to add dielectric constant information in...

24 September 2024 475 1 View