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Results tagged with integrals
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user 7329
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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Does PySCF use chemist's or physicist's notation for 1- and 2-electron integrals?
I am trying to evaluate 1- and 2-electron integrals using PySCF trough this code:
Hij = mol.intor('int1e_kin') + mol.intor('int1e_nuc')
Vijkl = mol.intor('int2e')
where I previously defined mol in a … I am new in this software and I am reading the basic tutorials that offers the project's site here, but so far I can't find if the elements Vijkl of the 2-electron integrals are define in the chemist's …
