Soumitra Manna

2 Questions 2 Answers 0 Followers

Questions related from Soumitra Manna

What is the Gaussian input format to calculate Franck-Condon Factor including Duschinsky rotation ? Also what is the keyword to print the assignments?

I want to calculate FCF between the neutral ground state and cationic ground state, in Gaussian. I want to simulate the vibrational spectra. I used the sample input from Gaussian but it does not...

27 March 2019 3,286 0 View

What are the generally employed methods in order to simulate the intensity of 'Double Ionization' photoelectron spectra of a molecule?

The intensity of ionization spectra can be approximated by Franck-Condon Factors (FCF), Dyson norms etc. As far as I know they are mostly used in single ionization PES. I was wondering is there...

24 October 2018 5,690 2 View