Indranil Bhattacharjee

2 Questions 3 Answers 0 Followers

Questions related from Indranil Bhattacharjee

How to use couple cluster model for excited state optimization?

I am willing to optimize dimer in both, singlet and triplet, excited state. But I don't know whether it is possible from gaussian, and if yes, how to do. Thanks in advance.

03 March 2017 2,585 4 View

How to calculate triplet energy state as well as transition from singlet ground state to 1st excited triplet state in gaussian09?

I have done DFT and TD-DFT to obtain singlet excited state, now I want to calculate triplet state also and to check singlet to triplet transition. I have used B3LYP/6-311g(d,p) for singlet state.

08 August 2016 751 4 View