Deepak Kumar Gorai

2 Questions 4 Answers 0 Followers

Questions related from Deepak Kumar Gorai

Is it possible to have negative transition energy and oscillator strength in TDDFT calculation for excited state?

I am doing TDDFT calculation for the C30N44H12Li2P molecule. I have calculated the excited-state calculation for only one state. But it is showing negative transition energy and oscillator...

31 October 2019 9,488 3 View

List of software to study the interface of two phases of an alloy

I am looking for a free software to calculate the interface energy for an alloy system. Basically first principle calculation or molecular dynamic simulation

04 July 2017 3,906 4 View