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Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory
Rolf Seeger,John A. Pople +1 more
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In this article, the authors classified and discussed the constraints that may be applied to spin orbitals used in Hartree-Fock theory and described a general technique for further energy minimization following detection of an instability.Abstract:
Constraints that may be applied to the spin orbitals used in Hartree–Fock theory are classified and discussed. Once a constrained stationary wavefunction has been obtained by a self‐consistent procedure, it may be tested for stability both internally (with constraints remaining) and externally (with some constraints removed). Methods for carrying out these tests are presented. In addition, a general technique is described for further energy minimization following detection of an instability.read more
Citations
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Single-reference ab initio methods for the calculation of excited states of large molecules.
Andreas Dreuw,Martin Head-Gordon +1 more
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Property-optimized gaussian basis sets for molecular response calculations.
Dmitrij Rappoport,Filipp Furche +1 more
TL;DR: The first comprehensive set of property-optimized augmented basis sets for elements H-Rn except lanthanides is constructed and the efficiency of the basis sets is demonstrated by computing static polarizabilities of icosahedral fullerenes up to C(720) using hybrid density functional theory.
Journal ArticleDOI
Stability analysis for solutions of the closed shell kohn-sham equation
TL;DR: The stability conditions for restricted closed shell Kohn-Sham density functional treatments were derived in this paper, where they obtained the equivalent of singlet and triplet instabilities, and the nonreal instability now becomes trivial and just expresses the aufbau principle.
Journal ArticleDOI
A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals
TL;DR: A spin correction procedure for removing the spin contamination from unrestricted Hartree-Fock and Moller-Plesset wavefunctions for singlet diradicals is examined in this article.
Journal ArticleDOI
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
Yingkai Zhang,Weitao Yang +1 more
TL;DR: In this paper, the authors analyzed the self-interaction error of widely used density functionals in describing the dissociation behavior of some homonuclear and heteronuclear diatomic radicals.
References
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Journal ArticleDOI
Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes
J. Čížek,Josef Paldus +1 more
TL;DR: In this paper, the Hartree-Fock determinant minimization of the energy expectation value was derived using the language familiar in quantum chemistry and the stability conditions for closed-shell electronic systems were specified.
Journal ArticleDOI
Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. II. Simple Open‐Shell Case
Josef Paldus,J. Čĺžzek +1 more
TL;DR: In this paper, the stability conditions for the solutions of the Hartree-Fock equations for the simple open-shell case, i.e., closed shell with one extra electron, are derived.
Journal ArticleDOI
Stability of Hartree-Fock States
TL;DR: In this paper, the stability of the Hartree-Fock wave function for LiH relative to an unrestricted one is investigated, and it is shown that at a sufficiently low density, the unrestricted HartreeFock method gives a lower energy.