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Results tagged with integrals
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user 786
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.
7
votes
1
answer
929
views
Why is my quantum chemistry software not printing as many 2e- integrals as I expect?
Note: This question is related to the following earlier questions:
One-center two-electron integrals between 1s STO
What programs can do electron integrals and SCF calculations with more than one CPU? … Exchange-Correlation Two-Electron Integrals …
- 2,207
6
votes
1
answer
382
views
PySCF: 2-index and 3-index matrix
pyscf import gto, scf, ao2mo
mol = gto.Mole()
mol.atom = """
He 0. 0. 0.
"""
mol.basis = "cc-pvdz"
mol.build()
# Run Hartree-Fock.
mf = scf.RHF(mol)
mf.kernel()
# Find electron-repulsion integrals …
- 2,207