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Questions related from Sankar Selvaraj
I tried two different basis set to optimize my compound by DFT and HF method. I feel the rotational constant somewhat influences the symmetry of the molecular structure. But, I don't it is correct...
24 April 2023 4,456 4 View
Actually, I tried to load a CIF file in the Crystal Explorer Software. But shows error like "Error Processing CIF - There is an error in the Tonto stdout file, and no data has been loaded. The...
31 March 2023 493 2 View
Please tell me how to calculate IR intensity ratio between two theoretical data.
11 May 2018 4,687 3 View
For example, water molecule has two hydrogen and one oxygen. I wanna calculate center of mass of the molecule. How can I set X and Y axis coordinates?
14 February 2018 4,788 3 View
