Spin-Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin-Orbit Operators

Satoshi Yabushita, Zhiyong Zhang, Russell M. Pitzer

Research output: Contribution to journalArticle

131 Citations (Scopus)

Abstract

Spin-orbit configuration interaction (CI) is formulated in terms of the graphical unitary group approach (GUGA) in combination with relativistic core potential and spin-orbit operators, thus providing an efficient general method for treating the electronic structure of molecules containing heavy atoms. The development of the spin-orbit matrix elements and the implementation of these methods in the COLUMBUS suite of programs are described.

Original languageEnglish
Pages (from-to)5791-5800
Number of pages10
JournalJournal of Physical Chemistry A
Volume103
Issue number29
Publication statusPublished - 1999 Jul 22

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configuration interaction
Orbits
orbits
operators
Electronic structure
electronic structure
Atoms
Molecules
matrices
atoms
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Spin-Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin-Orbit Operators. / Yabushita, Satoshi; Zhang, Zhiyong; Pitzer, Russell M.

In: Journal of Physical Chemistry A, Vol. 103, No. 29, 22.07.1999, p. 5791-5800.

Research output: Contribution to journalArticle

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