林奕諄-第十週作業

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 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.

**Table1 The first 13 excited states of the Hydrogen atom**
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

**Table 2 The first 5 singlet excited states of Helium**
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.

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