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ifilot / pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

Home Page:https://pyqint.imc-tue.nl

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Derivatives of electron repulsion integrals

alexm-gc opened this issue · comments

commented

Do you support derivatives of electron repulsion integrals similar to mol.intor("int2e_ip1") in PySCF?

commented

At the moment, derivatives are not supported but it is on my feature list. If you are in need of such a functionality, consider having a look at libint.