•Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms  ( except homework )

•Calculate the first 2 excited states of the Oxygen atom by using the CASSCF method with appropriate basis sets then compare with the experimental values.

Unit : eV

• Conclusion: The energy differences between 3P and 1D, as well as between 1D and 1S, roughly agree with experimental values.

•For 7-Azaindole there have normal form & tautomer form two different structures

• Which one is more stable at ground state 

      Normal form   

•  Will there has Transition State ( TS ) between the two structures? If so, what would be the barrier height between them?

• Optimize the first excited state of two structures, and plot a simple energy level diagram based on the energy difference.

• Calculate the verticle excitation energy between the ground state & first excited state.

• Intrinsic Reaction Coordinate(IRC)