Correlation energy in triplet electronic states. Application of the many-body Rayleigh-Schrödinger perturbation theory in the restricted Roothaan-Hartree-Fock formalism

1 January 1981

journal article
Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications

Vol. 46 (6) , 1324-1331
https://doi.org/10.1135/cccc19811324

Abstract

Explicit formulas over orbitals are given for the correlation energy in triplet electronic states of atoms and molecules. The formulas were obtained by means of the diagrammatic many-body Rayleigh-Schrodinger perturbation theory through third order assuming a single determinant restricted Roothaan-Hartree-Fock wave function. A numerical example is presented for the NH molecule.

Keywords

PERTURBATION THEORY
EXPLICIT FORMULAS
CORRELATION ENERGY
ORBITALS
MOLECULES
RESTRICTED ROOTHAAN
TRIPLET ELECTRONIC
SINGLE DETERMINANT
RAYLEIGH SCHRODINGER

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