Questions tagged [integrals]
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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questions with no upvoted or accepted answers
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Derivation of the Dirac exchange-energy formula
So I have been reading the textbook "Density Functional Theory of Atoms and Molecules" by Parr and Yang, and in chapter 6, their derivation of the Dirac exchange-energy functional $K_D[\rho]$...
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Which programs can read an FCIDUMP file for a UHF wavefunction?
Around 4 years ago, a question was asked about which programs can interact with an FCIDUMP file: How do the various programs read or write integrals in FCIDUMP format?
In the design of Knowles and ...
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PySCF two-electron integrals between two fragments
I am trying to compute integrals of the form $(pq|rs)$ where the orbitals $p$ and $q$ are orthogonalized atomic orbitals for a fragment $A$ and $r,s$ are orthogonalized on fragment $B$. I was thinking ...
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