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Direct minimization of the energy functional in the LCAO-MO density matrix formalism

✍ Scribed by Piercarlo Fantucci; Stefane Polezzo

Publisher: Springer
Year: 1977
Tongue: English
Weight: 359 KB
Volume: 45
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00554540

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📜 SIMILAR VOLUMES

Direct minimization of the energy functi

Direct minimization of the energy functional in LCAO-MO density matrix formalism

✍ Stefano Polezzo 📂 Article 📅 1975 🏛 Springer 🌐 English ⚖ 416 KB

Direct minimization of the energy functi

Direct minimization of the energy functional in LCAO–MO calculations

✍ R. Kari; B. T. Sutcliffe 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 568 KB

## Abstract In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO‐MO‐MC‐SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed‐ and ope

Two by two rotations of orbitals for min

Two by two rotations of orbitals for minimizing the energy of LCAO-MO wave functions

✍ Massimo Rossi 📂 Article 📅 1966 🏛 Springer 🌐 English ⚖ 396 KB

The convergence properties of direct met

The convergence properties of direct methods of energy minimization with respect to linear coefficients in the LCAO-MO-SCF approach

✍ B. T. Sutcliffe 📂 Article 📅 1974 🏛 Springer 🌐 English ⚖ 651 KB

Correlation energies in the spin-density

Correlation energies in the spin-density functional formalism

✍ Hermann Stoll; Elisabeth Golka; Heinzwerner Preuß 📂 Article 📅 1980 🏛 Springer 🌐 English ⚖ 728 KB

Energy as a functional of the density ma

Energy as a functional of the density matrix

✍ M. Berrondo; O. Goscinski 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 310 KB