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 )
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2.Calculate the first 13 excited states of the Hydrogen atom by using the CIS theoretical method with appropriate basis sets ( need to include diffuse functions or other elements ) then compare with the experimental values.
Unit : ev | d-aug-cc-pvqz +spd | exp[1] | absolute error |
1 | 10.2 | 10.2 | 0 |
2 | 10.2 | 10.2 | 0 |
3 | 10.2 | 10.2 | 0 |
4 | 10.2 | 10.2 | 0 |
5 | 12.1 | 12.1 | 0 |
6 | 13.2 | 12.2 | 1.0 |
7 | 13.2 | 12.2 | 1.0 |
8 | 13.2 | 12.2 | 1.0 |
9 | 13.4 | 12.2 | 1.2 |
10 | 13.4 | 12.2 | 1.2 |
11 | 13.4 | 12.2 | 1.2 |
12 | 13.4 | 12.2 | 1.2 |
13 | 13.4 | 12.2 | 1.2 |
[1]Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST Atomic Spectra Database (ver. 5.11), [Online]. Available: https://physics.nist.gov/asd [2023, December 25]. National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F
3.Calculate the first 5 singlet excited states of Helium by using the CIS、CIS(D) theoretical method with appropriate basis sets then compare with the experimental values.
basis set : d-aug-cc-pvqz +spd
Unit : ev | CIS | absolute error | exp[2] | CIS(D) | absolute error |
1 | 21.1 | 1.9 | 19.8 | 20.8 | 1.0 |
2 | 21.7 | 1.9 | 19.8 | 21.5 | 1.7 |
3 | 21.7 | 1.9 | 19.8 | 21.5 | 1.7 |
4 | 21.7 | 1.9 | 19.8 | 21.5 | 1.7 |
5 | 23.8 | 3.2 | 20.6 | 23.4 | 2.8 |
[2]Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST Atomic Spectra Database (ver. 5.11), [Online]. Available: https://physics.nist.gov/asd [2023, December 25]. National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F
The CIS(D) calculation method predition of the excited energies is better than CIS calculation method.