A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals
Tommaso Nottoli,
Jürgen Gauss,
Filippo Lipparini
Abstract: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. The most important feature of the QCSCF code lies in its black-box natureprobably the most important quality d… Show more
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