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

International Journal of Molecular Sciences

关键词: Standard Model;    Model space;    Kinetic balance;    Variational collapse;    HF;    DF;    RESC;    CCM and CCLRT;   

DOI  :  10.3390/i4120586

来源: mdpi

【 摘 要 】

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 effect of electron correlation on the ground and excited states is studied using Hartree-Fock, Dirac-Fock and approximate two-component relativistic spinors.

【 授权许可】

Unknown   
©2003 by MDPI, Basel, Switzerland.