• We report on a quadratically convergent self-consistent field (QC-SCF) algorithm for the spin-projected unrestricted Hartree-Fock (SUHF) to mitigate the slow convergence of SUHF due to the presence of small eigenvalues in the orbital Hessian matrix. The new QC-SCF is robust and stable, allowing us to obtain the SUHF solutions very quickly. To…[Read more]

  • Sumner Jonassen became a registered member 1 year, 7 months ago

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