CHAT

•Calculate the first 13 singlet excited states of 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	2S	2P			3S				3D
Hydrogen atom	Excited State 1	Excited State 2	Excited State 3	Excited State 4	Excited State 5	Excited State 6	Excited State 7	Excited State 8	Excited State 9	Excited State 10	Excited State 11	Excited State 12	Excited State 13	MAE
aug-cc-pd-VTZ	10.2	11.2	11.2	11.2	17.4	25.5	25.5	25.5	25.5	25.5	28.8	28.8	28.8	9.65
D aug-cc-pd-VTZ	10.2	11.2	11.2	11.2	13.7	13.7	13.7	13.7	13.7	25.5	28.8	28.8	28.8	5.75
D(+) aug-cc-pd-VTZ	11.2	11.2	11.2	13.7	13.7	13.7	13.7	13.7	13.7	17.4	28.5	28.5	28.5	5.34
aug-cc-pVQZ	10.2	10.9	10.9	10.9	15.9	21.3	21.3	21.3	21.3	21.3	23.5	23.5	23.5	6.63
D-aug-cc-pVQZ	10.2	10.2	10.2	10.2	12.1	13.2	13.2	13.2	13.4	13.4	13.4	13.4	13.4	0.77
D(+)-aug-cc-pVQZ	10.2	10.2	10.2	10.2	12.1	12.2	12.2	12.2	12.2	12.2	12.2	12.2	12.2	0.05
exp	10.2	10.2	10.2	10.2	12.1	12.1	12.1	12.1	12.1	12.1	12.1	12.1	12.0

 

•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.