Indranil Bhattacharjee

3 Questions 5 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.

07 March 2017 8,039 3 View

How can I visualise NTO output file?

I am doing a NTO calculation, but calculation ends with: (Enter /snufs/apps/Gaussian/g09/l9999.exe) This type of calculation cannot be archived. Job cpu time: 0 days 0 hours 8 minutes 3.5 seconds....

03 October 2016 3,000 3 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.

30 August 2016 2,108 4 View