2
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mol = gto.M(atom='O 0 0 0; O 0 0 1; O 0 1 0; O 0 1 1; 
                  O 1 0 0; O 1 0 1; O 1 1 0; O 1 1 1;', basis='6-31G')
sparse_eri = mol.intor('int2e_sph', aosym='s8')
full_eri   = mol.intor('int2e_sph', aosym='a1')

For educational purposes, I'd like to understand how I could transform sparse_eri into full_eri; I'm interested in the general case, that is, something which would work independent of symmetries in the geometry or choice of basis set. Is there a simple way to relate the two so that I can code it?

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  • $\begingroup$ +1. Welcome to our new community and thank you very much for contributing your question here! We hope to see much more of you! One related question is this one in which Tyberius gave an explanation about how to determine which integrals will be equal to 0. In your input file, you have the molecule H2O which belongs to the C2v symmetry group. $\endgroup$ Jan 31, 2023 at 20:08
  • $\begingroup$ Apologies, the example was too simple. I'm interested in the general case, changing the question to clarify. $\endgroup$
    – alex math
    Feb 1, 2023 at 13:15
  • $\begingroup$ All you did was change the geometry and basis set. $\endgroup$ Feb 1, 2023 at 14:31
  • $\begingroup$ I added the sentence "I'm interested in the general case. " $\endgroup$
    – alex math
    Feb 1, 2023 at 15:26
  • $\begingroup$ I extended to "I'm interested in the general case, that is, something which would work independent of symmetries in the geometry or choice of basis set." $\endgroup$
    – alex math
    Feb 1, 2023 at 15:27

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