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

✍ Scribed by Stefano Polezzo

Publisher: Springer
Year: 1975
Tongue: English
Weight: 416 KB
Volume: 40
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00548459

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📜 SIMILAR VOLUMES

Direct minimization of the energy functi

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

✍ Piercarlo Fantucci; Stefano Polezzo; Maria Paola Stabilini 📂 Article 📅 1976 🏛 Springer 🌐 English ⚖ 413 KB

Direct minimization of the energy functi

Direct minimization of the energy functional in LCAO-MO density matrix formalism I. Closed and open shell systems

✍ Stefano Polezzo 📂 Article 📅 1975 🏛 Springer 🌐 English ⚖ 584 KB

Direct minimization of the energy functi

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

✍ Piercarlo Fantucci; Stefane Polezzo 📂 Article 📅 1977 🏛 Springer 🌐 English ⚖ 359 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

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✍ 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