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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 36, 1978 - Issue 6
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Original Articles

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

V. Application to the separated electron pair theory

Stefano Polezzo Centro C.N.R. Relazioni fra struttura e reattività chimica, Via Golgi, 19, I-20133, Milano, Italy
&
Piercarlo Fantucci Istituto di Chimica Generale dell'Università, Centro C.N.R., Via Venezian 21, I-20133, Milano, Italy
Pages 1835-1843 | Received 15 May 1978, Published online: 23 Aug 2006

Citations (15)

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Read on this site (3)

Carlo Gatti, Stefano Polezzo, Mario Raimondi & Massimo Simonetta. (1980) Generalized self-consistent valence bond method for ground and excited potential energy surfaces. Molecular Physics 41:6, pages 1259-1279.
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Stefano Polezzo & Piercarlo Fantucci. (1980) Direct optimization of orbitals for multiconfiguration self-consistent field theory by unitary transformations. Molecular Physics 40:3, pages 759-764.
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R. McWeeny & L.M. Newbould. (1980) Molecular wavefunctions in geminal product approximation. Molecular Physics 39:2, pages 353-359.
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Articles from other publishers (12)

A. M. Tokmachev & R. Dronskowski. (2006) Electron group functions for the analysis of the electronic structures of molecules. Journal of Computational Chemistry 27:3, pages 296-308.
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A. M. Tokmachev & A. L. Tchougréeff. (2006) Group functions approach based on the combination of strictly local geminals and molecular orbitals. International Journal of Quantum Chemistry 106:3, pages 571-587.
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Vitaly A. Rassolov, Feng Xu & Sophya Garashchuk. (2004) Geminal model chemistry II. Perturbative corrections. The Journal of Chemical Physics 120:22, pages 10385-10394.
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M. K?llay & P.R. Surj?n. (1999) Improving CISD calculations by geminal-type reference states. Chemical Physics Letters 312:2-4, pages 221-228.
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Péter R. Surján. 1999. Correlation and Localization. Correlation and Localization 63 88 .
P�ter R. Surj�n, Mih�ly K�llay & �gnes Szabados. (1998) Nonconventional partitioning of the many-body Hamiltonian for studying correlation effects. International Journal of Quantum Chemistry 70:4-5, pages 571-581.
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Piercarlo Fantucci, Stefano Polezzo, Gabriele Morosi & Venanzio Valenti. (1985) Valence-only model potential calculations on copper hydride molecule. Theoretica Chimica Acta 67:3, pages 245-253.
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Sankar PrasadBhattacharyya & Debashis Mukherjee. (2004) A hybrid technique of orthonormality constrained orbital optimization in SCF calculations . International Journal of Quantum Chemistry 20:6, pages 1165-1177.
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Ida Vandoni & Ermanno Gianinetti. (1981) The conjugate gradient method applied to the direct second-order minimization of energy. Chemical Physics Letters 82:1, pages 105-112.
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Piercarlo Fantucci, Stefano Polezzo & Laura Trombetta. (2004) Direct energy minimization of self‐consistent electron pair by an orthogonal transformation of the basis. International Journal of Quantum Chemistry 19:4, pages 493-500.
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Juergen Hinze & Fak. F. Chemie. (2009) Developments in the calculation of electronic wavefunctions for molecules: MCSCF, CI, and numerical SCF for molecules. International Journal of Quantum Chemistry 20:S15, pages 69-90.
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R McWeeny & B T Pickup. (1980) Quantum theory of molecular electronic structure. Reports on Progress in Physics 43:9, pages 1065-1144.
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