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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 28, 1974 - Issue 5
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Original Articles

On the MC SCF theory of closed-shell systems

II. Two-by-two rotation method and its applications

A. Gołebiewski Department of Theoretical Chemistry, Jagiellonian University, Cracow, Poland
&
E. Nowak-Brocławik Department of Theoretical Chemistry, Jagiellonian University, Cracow, Poland
Pages 1283-1288 | Received 31 Jan 1974, Published online: 22 Aug 2006

Citations (12)

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Read on this site (1)

Renato Colle & Oriano Salvetti. (1982) Multiconfiguration-self-consistent field (MC-SCF) method for excited states. Molecular Physics 47:4, pages 959-972.
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Articles from other publishers (11)

Christian Kollmar. (2004) The “JK-only” approximation in density matrix functional and wave function theory. The Journal of Chemical Physics 121:23, pages 11581-11586.
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Christian Kollmar & Bernd A. Heß. (2004) The structure of the second-order reduced density matrix in density matrix functional theory and its construction from formal criteria. The Journal of Chemical Physics 120:7, pages 3158-3171.
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Christian Kollmar & Bernd A. Heß. (2003) A new approach to density matrix functional theory. The Journal of Chemical Physics 119:9, pages 4655-4661.
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Christian Kollmar. (1997) Convergence optimization of restricted open-shell self-consistent field calculations. International Journal of Quantum Chemistry 62:6, pages 617-637.
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O. F. Guner, D. D. Shillady, R. M. Ottenbrite, B. K. Rao & E. Yurtsever. (2004) Pair‐excitation MCSCF treatment of small molecules in an optimized Slater–Transform–Preuss basis set . International Journal of Quantum Chemistry 32:5, pages 551-562.
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A. Golebiewski, Juergen Hinze & E. Yurtsever. (1979) The orthogonal gradient method. A simple method to solve the closed-shell, open-shell, and multiconfiguration SCF equations. The Journal of Chemical Physics 70:3, pages 1101-1106.
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Piercarlo Fantucci & Stefane Polezzo. (1977) Direct minimization of the energy functional in the LCAO-MO density matrix formalism. Theoretica Chimica Acta 45:4, pages 317-324.
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V. A. Kuprievich & V. E. Klimenko. (1977) Modified one-electron Hamiltonian method in MC SCF theory. Theoretical and Experimental Chemistry 13:2, pages 158-161.
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V. A. Kuprievich & V. E. Klymenko. (2004) Computation scheme for optimizing multiconfigurational wave‐functions. International Journal of Quantum Chemistry 10:6, pages 941-949.
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Michael P. S. Collins, Brian J. Duke, James E. Eilers & Brian O'Leary. (2004) The simulated ab initio molecular orbital technique. VI. Open‐shell radicals in the spin restricted formalism . International Journal of Quantum Chemistry 10:4, pages 629-642.
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Michał Jaszuński & Andrzej J. Sadlej. (1975) Coupled multiconfiguration self-consistent field (MC SCF) perturbation theory. Theoretica Chimica Acta 40:2, pages 157-174.
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