COUPLED-CLUSTER THEORY THAT TAKES CARE OF THE CORRELATION CUSP BY INCLUSION OF LINEAR TERMS IN THE INTERELECTRONIC COORDINATES

Citation
J. Noga et W. Kutzelnigg, COUPLED-CLUSTER THEORY THAT TAKES CARE OF THE CORRELATION CUSP BY INCLUSION OF LINEAR TERMS IN THE INTERELECTRONIC COORDINATES, The Journal of chemical physics, 101(9), 1994, pp. 7738-7762
Citations number
58
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
101
Issue
9
Year of publication
1994
Pages
7738 - 7762
Database
ISI
SICI code
0021-9606(1994)101:9<7738:CTTTCO>2.0.ZU;2-Z
Abstract
CC-R12-a combination of coupled cluster theory and the R12 method, is presented in which the correlation cusp is treated via inclusion of te rms explicitly dependent on the interelectronic distance r(ij) into th e exponential expansion of the wave function. A diagrammatic derivatio n of the CC-R12 equations within the so-called ''standard approximatio n B'' is given at the level of singles, doubles and triples (CCSDT-R12 ). MBPT(4)-R12 is derived as a byproduct of CCSDT-R12. Fifth order non iterative corrections are also discussed.