1212homework
1.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 )
Chatgpt
2.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
| Method/Basis set | 1st excitaion | 2nd excitation |
| 6-311+G(d) | 2.04 | 1.73 |
| daptz+sp | 2.03 | 1.75 |
| exp | 1.97 | 2.22 |
| absolute errors | 1st excitaion | 2nd excitation |
| 6-311+G(d) | 0.07 | -0.49 |
| daptz+sp | 0.06 | -0.47 |
3.For 7-Azaindole there are normal form & tautomer form (method : B3LYP/6-31G**)
a. Which one is more stable at ground state
b. Is there a Transition State ( TS ) between the two structures? If so, what would be the barrier height between them?
c. Optimize the first excited state of two structures, and plot a simple energy level diagram based on the energy difference.
d. Calculate the verticle excitation energy between the ground state & first excited state.
