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Variational-Perturbation theory in the LCAO-MO method for closed-shell molecules (1982)

Malykhanov, Yu. B.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 21 (1982), S. 399-410

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Using the variational principle, equations have been obtained for density matrix of molecules with the external perturbation of the common type present. The perturbed wave function was taken as a superposition of the ground and single-excited configurations made of the Hartree-Fock molecular spin orbitals. On the basis of these equations a series of variants of static perturbation theory have been worked out for the ground and excited states of closed-shell molecules.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560210205

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