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Results tagged with integrals
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user 1554
For 1- and 2-electron integrals in electronic structure calculations, before Hartree-Fock or some other type of self-consistent-field calculation, or the integral transformation which is done after HF or SCF.
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Why does our PySCF-MRCC interface work for B++ but not for Li?
It started from debugging the indices of the integrals printed out in the output fort.55, we just know that the indices in Li fort.55 are being different than those in B++ fort.55 despite that both systems …
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