Mohammad Mansour
Mohammad Mansour
Thanks Jon, The reason for including 3p5 np is that these configurations have closed shells (1s2 2s2 2p6) so I could use in HF to get the initial estimation of...
Ok! Thanks very much, I am working on it and will give you the final results as soon as possible.
Many thanks for all of you who let me get different directions of solutions. I made the multireference configurations as 1s1 2s2 2p6 3s2 3p6 6p1 1s1 2s2 2p6 3s2...
I think it depends on the accuracy you want. You can compare the calculated energy levels with the experimental ones ( or NIST tables) and/or compare the calculated transition probabilities...
Thank you @JonnoDean