Ab initio energy partitioning at the correlated level

Sergei F. Vyboishchikov; Pedro Salvador

doi:10.1016/j.cplett.2006.08.124

Ab initio energy partitioning at the correlated level

Institute of Computational Chemistry and Catalysis

Research output: Contribution to journal › Scientific article › peer-review

18 Citations (Scopus)

Abstract

The Mayer energy partitioning is extended to the case of a general ab initio wavefunction. The key idea is to expand the two-electron energy in terms of the density matrix elements D_μν, density cumulants λ_μνρσ and two-electron integrals [μν{divides}ρσ] and to partition the cumulants into one-atom and two-atom components. The numerical results are shown at the CI-D level and are compared to those of the Hartree-Fock energy partitioning.

Original language	English
Pages (from-to)	204-209
Number of pages	6
Journal	Chemical Physics Letters
Volume	430
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.08.124
Publication status	Published - 19 Oct 2006

Access to Document

10.1016/j.cplett.2006.08.124

Cite this

@article{489f24e454d64389b333a1537d53a476,

title = "Ab initio energy partitioning at the correlated level",

abstract = "The Mayer energy partitioning is extended to the case of a general ab initio wavefunction. The key idea is to expand the two-electron energy in terms of the density matrix elements Dμν, density cumulants λμνρσ and two-electron integrals [μν\{divides\}ρσ] and to partition the cumulants into one-atom and two-atom components. The numerical results are shown at the CI-D level and are compared to those of the Hartree-Fock energy partitioning.",

author = "Vyboishchikov, \{Sergei F.\} and Pedro Salvador",

year = "2006",

month = oct,

day = "19",

doi = "10.1016/j.cplett.2006.08.124",

language = "English",

volume = "430",

pages = "204--209",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Ab initio energy partitioning at the correlated level

AU - Vyboishchikov, Sergei F.

AU - Salvador, Pedro

PY - 2006/10/19

Y1 - 2006/10/19

N2 - The Mayer energy partitioning is extended to the case of a general ab initio wavefunction. The key idea is to expand the two-electron energy in terms of the density matrix elements Dμν, density cumulants λμνρσ and two-electron integrals [μν{divides}ρσ] and to partition the cumulants into one-atom and two-atom components. The numerical results are shown at the CI-D level and are compared to those of the Hartree-Fock energy partitioning.

AB - The Mayer energy partitioning is extended to the case of a general ab initio wavefunction. The key idea is to expand the two-electron energy in terms of the density matrix elements Dμν, density cumulants λμνρσ and two-electron integrals [μν{divides}ρσ] and to partition the cumulants into one-atom and two-atom components. The numerical results are shown at the CI-D level and are compared to those of the Hartree-Fock energy partitioning.

UR - https://www.scopus.com/pages/publications/33749076885

U2 - 10.1016/j.cplett.2006.08.124

DO - 10.1016/j.cplett.2006.08.124

M3 - Scientific article

AN - SCOPUS:33749076885

SN - 0009-2614

VL - 430

SP - 204

EP - 209

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Ab initio energy partitioning at the correlated level

Abstract

Access to Document

Other files and links

Fingerprint

Cite this