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Questions related from Dhandapani Arumugam
I have tried to generate hirshfeld surface for an organic molecule. It consists of an water molecule in its crystal lattice. While am trying to generate the surfaces, it shows the following error....
04 April 2018 8,494 2 View
I need to calculated second order molecular hyperpolarizabilities for an organic molecule. How can I calculate this from Guassian output. I tried using the below mentioned formula to calculate it....
05 May 2017 8,907 0 View
I want to calculate the emission spectra of a organic molecule. I done the calculation, But I don't know how to get the emission spectrum from that? Basis set I used : opt...
01 January 2017 5,485 6 View
I want study the antibacterial and antifungal studies for my synthesized compounds. So i want to know which standard good for this? (In vitro)
05 May 2016 4,137 8 View
I am using single scale factor to scale down the whole frequencies of the molecule depend on their basis set. It is good one or there is any list of scale factor applicable for particular...
04 April 2015 9,846 5 View
Why the second lone pair of LP2(O) oxygen atom always show higher perturbation energy than first lone pair of LP1(O) oxygen atom in NBO analysis. Dear experts please clarify this.........
04 April 2015 1,924 4 View
I get these transitions from my NBO analysis and how these transitions are possible. In some publications itself these transitions are listed and i am very much confused. In UV only four...
04 April 2015 8,888 9 View
