Nonperturbative method for core-valence correlation in pseudopotential calculations : application to the Rb2 and Cs2 molecules

The core–valence correlation is introduced into ab initio relativistic pseudopotential calculations by modifying the existing core polarization potential. The salient feature of the method presented here is the use of an l-dependent cutoff parameter (which is related to spherical harmonic functions)...

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Veröffentlicht in:	The Journal of chemical physics 1992-01, Vol.96 (2), p.1257-1264
Hauptverfasser:	FOUCRAULT, M, MILLIE, P, DAUDEY, J. P
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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