second order choleskyCongratulations to our PhD student Tommaso Nottoli for his publication entitled: “A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals”. In this work, we present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree–Fock (ROHF), restricted Hartree–Fock (RHF), and unrestricted Hartree–Fock (UHF) references.

The algorithm can exploit Cholesky decomposition (CD) of the two-electron integrals to allow calculations on larger systems.