Size-consistent Brueckner theory limited to double and triple substitutions

A general Brueckner-type theory of electron correlation, including double and triple substitutions, is presented (BDT theory). This has the properties of (1) exactitude for three electrons and (2) size consistency. A Møller-Plesset type of perturbation analysis shows that this is identical in fifth...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 1990-03, Vol.167 (1), p.115-121
Main Authors: Raghavachari, Krishnan, Pople, John A., Replogle, Eric S., Head-Gordon, Martin, Handy, Nicholas C.
Format: Article
Language:English
Subjects:
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
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A general Brueckner-type theory of electron correlation, including double and triple substitutions, is presented (BDT theory). This has the properties of (1) exactitude for three electrons and (2) size consistency. A Møller-Plesset type of perturbation analysis shows that this is identical in fifth order to coupled cluster theory with single, double and triple substitutions based on Hartree-Fock (CCSDT). The BDT equations, however, are considerably simpler than those of CCSDT. Some preliminary applications of BDT theory are discussed.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(90)85081-M