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Int. J. Mol. Sci. 2003, 4(12), 586-594; doi:10.3390/i4120586
Article

Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors

Indian Institute of Astrophysics, Bangalore-560034, India
Received: 7 September 2003 / Accepted: 28 October 2003 / Published: 4 December 2003
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Abstract

The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to compute the ionization potentials and excitation energies of light and moderately heavy atoms. The e®ect of electron correlation on the ground and excited states is studied using Hartree-Fock, Dirac-Fock and approximate two-component relativistic spinors.
Keywords: Standard Model; Model space; Kinetic balance; Variational collapse; HF; DF; RESC; CCM and CCLRT Standard Model; Model space; Kinetic balance; Variational collapse; HF; DF; RESC; CCM and CCLRT
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Chaudhuri, R.K. Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors. Int. J. Mol. Sci. 2003, 4, 586-594.

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