Thishana Singh

2 Questions 3 Answers 0 Followers

Questions related from Thishana Singh

Does anyone have a simplified version of JM Goodman's QRC code?

I am looking at IRC calcs in Jaguar and came across JM Goodman's QRC: a rapid method for connecting transition structures to reactants in the computational analysis of organic reactivity. If...

08 May 2020 6,134 0 View

Any help with the application of Boltzmann distribution to obtain weighted ECD spectra?

Hello This follows on from my question on ECD spectra. I now have all the spectra but now all the computed ECD spectra has to be 'weighted using the Boltzmann distribution based on their...

12 October 2015 5,581 10 View