Search results for "Hartree–Fock method"

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A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals

2021

We present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimisation 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 nature ��� probably the most important quality desired by a generic user. As shown for pilot applications, it does not require one to tune the self-consistent field (SCF) parameters (damping, Pulay's DIIS, and other simil…

self-consistent fieldField (physics)Nuclear TheoryBiophysicsHartree–Fock methodsecond-orderFOS: Physical sciencesHartree–FockQuadratic equationBlack boxPhysics - Chemical PhysicsPhysics::Atomic and Molecular ClustersCode (cryptography)Applied mathematicsPhysical and Theoretical ChemistryPhysics::Chemical PhysicsMolecular BiologyMathematicsQuadratic growthCholesky decomposition; Hartree–Fock; Levenberg–Marquardt; second-order; self-consistent fieldChemical Physics (physics.chem-ph)Condensed Matter PhysicsLevenberg–Marquardt algorithmLevenberg–MarquardtCholesky decompositionCholesky decomposition
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