Orbital ordering in CCSD doubles amplitudes

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Athena Flint

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Jun 18, 2024, 4:54:41 PM (4 days ago) Jun 18
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Hi all,

Recently I've had a handful of species that have been rather annoying and I'm wanting to use the doubles amplitudes to help interpret my results. However, I wasn't sure what the convention was behind the numbering of the I and J orbitals in order to do this. For C2v ortho-benzyne, for example, this is what the doubles amplitudes print:

         I         J         SYM. A    SYM. B    A         B      T(IJ, AB)


         7         7         3         3         1         1     -0.10864405

         7         7         3         3         1         3     -0.05133816

         7         7         3         3         3         1     -0.05133816


The virtual orbitals are clear to me but I'm not sure how to determine which orbitals I=7, J=7 refer to since the notation is different from how the HF orbitals are printed. 


If anyone knows how these are supposed to be read, please let me know. Thanks in advance!

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