add pyscf-mrcc calculations for N/NR/AE

[simran054]

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[JaafarMehrez]

Hi @simran054, the first thing I would like to point out is the title of the PR "add pyscf-mrcc calculations for N/NR/FC" while actually you have added calculations outputs for N/NR/AE, right?

One more thing, you have 5 commits despite that you have added one file '2z_UHF.txt'?

I would also like to point out that it would be better if you organize your files based on the basis set and the level of theory or perturbation, for instance "N/NR/PySCF-MRCC/AE/aCV2Z/CCSDT/pyscf-mrcc.out".

Regarding the calculated energies, I suggest that you start organizing the values you get in a table and add it to summary.txt in the parent folder of your atom. You can refer to the table I have made for the oxygen atom (https://github.com/JaafarMehrez/AI_ENERGIES/blob/master/O/summary.txt)