Summary of the results for the oxygen atom (O) using CFOUR #10
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Thanks @JaafarMehrez. Why did you make three separate commits instead of just one? |
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@ndattani. I thought that this way would make the commits more detailed and add clarity. |
… folder, add summary.txt and the corresponding output files
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@JaafarMehrez please remove .DS_Store. I ask everyone to use Git from a terminal, rather than from a Mac folder.
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@JaafarMehrez please just name the files table.pdf and table.typ, since they're already in a folder called O+.
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I mentioned in Discord that the basis sets that you used need to be labeled with CV rather than just V.
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@JaafarMehrez It looks like this pull request can be approved and merged into the main branch once the comments that I made today are addressed! |
In this pull request, two folders (AE, FC) corresponding to "All Electron" and "Frozen Core" calcualtions were created under the (NR) folder. Within each of the created folders, a new folder "CFOR-CFOUR" was created which contains the output file of the calculations, the .txt files were named based on the basis set used for the calculation. As an example "aCV5Z-EMSL_CCSDpT.txt" corresponds to all electron calculation using aCV5Z-EMSL basis set within CCSD(T) level of theory.