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Results tagged with integrals
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user 5648
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.
2
votes
0
answers
62
views
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 $B$. … Is there a way to either take these two molecule instances and calculate the two-electron integrals between them? …
- 624
4
votes
1
answer
808
views
Molecular orbital values on grid points in PySCF?
I am looking for a way to easily evaluate individual molecular orbitals on a grid(assuming a single determinant method for now) in PySCF.
I am aware on how to generate efficient grids for real-space i …
- 20.1k