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Questions related from Premkumar G.
How to draw a molecule containing a radical electron and a positive charge in Gauss view and how to optimize its geometry in Gaussian? How to verify the correctness of the result from the output...
12 March 2023 5,371 2 View
Since my metal complex has the spin state as doublet, its MO diagram (in Gaussview, picture attached) has both alpha and beta orbitals. For calculating the energy gap between HOMO and LUMO of the...
09 March 2023 8,450 2 View
In FT-IR spectroscopy, as the organic functional groups have a characteristic band for their vibrations, is there any range for the Cu-N and Cu-O bond stretch of a Copper complex? Also, kindly...
26 April 2022 8,635 2 View
Hello everyone! I would like to know the way of choosing or determining the scaling factors for calculated vibrational frequencies so as to get a close similarity with the experimental IR for an...
28 January 2020 7,357 1 View
Hello everyone. I am doing a hyperpolarizability calculation for an organic molecule with BPW91/6-31G(d) levels in a 64-bit windows system with 8 GB RAM. The drive where output file and checkpoint...
05 October 2019 1,337 16 View