Probal Nag

2 Questions 4 Answers 0 Followers

Questions related from Probal Nag

Can CASSCF method be used to calculate energies of higher excited states in Gausian ?

While going through literature, I have seen that CASSCF method has been used to calculate the excitation energy of the first singlet state (S1 state). I too have tried it for some molecules....

26 March 2020 6,922 3 View

How to rectify negative triplet energy using Gaussian 09, A.02 ?

While doing the vertical excitation energy calculation in gas phase, I got a negative triplet energy. Can anyone suggest on how to rectify this?

15 May 2019 8,867 3 View