I have a molecule LiBH2 with C2V point group. I used 3-21G basis set and obtained RHF coefficients and symmetry of orbitals. I wish to find the set of orbitals (a,b,i,j)( where a and b are occupied and i and j are virtual oritals) that contribute to MP2 correlation energy. That is, in the process I have to find the non vanishing integrals. I tried finding and tried seeing what combination of MOs gives me A1 symmetry, because that will not vanish. However I am getting 156 such combinations which should not be the case. Can someone please help? I have been trying for really long now.

I have attached the output file for reference.the combinationsoutput file

Thanks a lot in advance. Also, you feel this question is off-topic then please let me know where should I post this cause I have already tried it on chemistry.stackexchange.com

  • 2
    $\begingroup$ It's not completely off-topic, but its hard stuff. There are probably not so many who can diagnose from the far why under this special kind of symmetry certain integrals do not vanish as you expected. Moreover, the graphics do not really help. If you're expecting an answer, I'd try to collect much more details on the group theoretic aspects of your question. $\endgroup$ – davidhigh Jun 3 '20 at 22:58
  • $\begingroup$ This may fit better on the new Matter Modeling StackExchange. $\endgroup$ – Tyberius Jul 16 '20 at 16:23

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