Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 6
Submit an article Journal homepage
78
Views
27
CrossRef citations to date
0
Altmetric
Original Articles

Electron pairs, localized orbitals and electron correlation

LAIMUTIS BYTAUTAS Department of Chemistry and Ames Laboratory USDOE, Iowa State University, Ames, Iowa, 50011, USA
&
KLAUS RUEDENBERG Department of Chemistry and Ames Laboratory USDOE, Iowa State University, Ames, Iowa, 50011, USA
Pages 757-781 | Received 30 Jul 2001, Accepted 04 Sep 2001, Published online: 25 Nov 2009

Citations (27)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (1)

DANIJELA BARIĆ, ZVONIMIRB. MAKSIĆ & MANUEL YÁÑEZ. (2003) Atomic additivity of the correlation energy in molecules—an ab initio MP4 and G3 study. Molecular Physics 101:9, pages 1377-1387.
Read now

Articles from other publishers (26)

Ziling Luo & Rustam Z. Khaliullin. (2021) Variable-Metric Localization of Occupied and Virtual Orbitals. Journal of Chemical Theory and Computation 17:9, pages 5568-5581.
Crossref
Ziling Luo & Rustam Z. Khaliullin. (2020) Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals. Journal of Chemical Theory and Computation 16:6, pages 3558-3566.
Crossref
Lisa Warczinski, Robert Franke & Volker Staemmler. (2019) ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules. Journal of Computational Chemistry 40:28, pages 2491-2501.
Crossref
Michael Böckers, Robert Franke & Volker Staemmler. (2019) A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals. Theoretical Chemistry Accounts 138:3.
Crossref
E. D. Glendening & F. Weinhold. (2019) Resonance Natural Bond Orbitals: Efficient Semilocalized Orbitals for Computing and Visualizing Reactive Chemical Processes. Journal of Chemical Theory and Computation 15:2, pages 916-921.
Crossref
Daoling Peng, Shaopeng Li, Liang Peng, Feng Long Gu & Weitao Yang. (2017) Time-Dependent Coupled Perturbed Hartree–Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals. Journal of Chemical Theory and Computation 13:9, pages 4101-4112.
Crossref
Laimutis Bytautas, Gustavo E. Scuseria & Klaus Ruedenberg. (2015) Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2. The Journal of Chemical Physics 143:9.
Crossref
Shaopeng Li, Linping Hu, Liang Peng, Weitao Yang & Feng Long Gu. (2015) Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals. Journal of Chemical Theory and Computation 11:3, pages 923-931.
Crossref
Zvonimir B. Maksić, Borislav Kovačević & Robert Vianello. (2012) Advances in Determining the Absolute Proton Affinities of Neutral Organic Molecules in the Gas Phase and Their Interpretation: A Theoretical Account. Chemical Reviews 112:10, pages 5240-5270.
Crossref
Laimutis Bytautas, Thomas M. Henderson, Carlos A. Jiménez-Hoyos, Jason K. Ellis & Gustavo E. Scuseria. (2011) Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy. The Journal of Chemical Physics 135:4.
Crossref
Laimutis Bytautas & Klaus Ruedenberg. (2010) Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method . The Journal of Chemical Physics 132:7.
Crossref
Shoji Hirokawa, Tomoko Imasaka & Totaro Imasaka. (2009) The S1←S0 0–0 transition energies of polychlorinated dibenzofurans (PCDFs) revisited: CIS(D) and MP2 calculations with correction for correlation energies. Journal of Molecular Structure: THEOCHEM 915:1-3, pages 79-85.
Crossref
T.-L. Chan, Y. X. Yao, C. Z. Wang, W. C. Lu, J. Li, X. F. Qian, S. Yip & K. M. Ho. (2007) Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations . Physical Review B 76:20.
Crossref
Laimutis Bytautas, Takeshi Nagata, Mark S. Gordon & Klaus Ruedenberg. (2007) Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method . The Journal of Chemical Physics 127:16.
Crossref
Laimutis Bytautas & Klaus Ruedenberg. (2006) Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water. The Journal of Chemical Physics 124:17.
Crossref
S. Dubillard, J.-B. Rota, T. Saue & K. Faegri. (2006) Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X=Te, Po, eka-Po). The Journal of Chemical Physics 124:15.
Crossref
Laimutis Bytautas & Klaus Ruedenberg. (2005) Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine. The Journal of Chemical Physics 122:15.
Crossref
Mark S. Gordon & Michael W. Schmidt. 2005. Theory and Applications of Computational Chemistry. Theory and Applications of Computational Chemistry 1167 1189 .
Laimutis Bytautas & Klaus Ruedenberg. (2004) Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions. The Journal of Chemical Physics 121:22, pages 10852-10862.
Crossref
Laimutis Bytautas & Klaus Ruedenberg. (2004) Correlation energy extrapolation by intrinsic scaling. II. The water and the nitrogen molecule. The Journal of Chemical Physics 121:22, pages 10919-10934.
Crossref
Laimutis Bytautas & Klaus Ruedenberg. (2004) Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom. The Journal of Chemical Physics 121:22, pages 10905-10918.
Crossref
W. C. Lu, C. Z. Wang, T. L. Chan, K. Ruedenberg & K. M. Ho. (2004) Representation of electronic structures in crystals in terms of highly localized quasiatomic minimal basis orbitals. Physical Review B 70:4.
Crossref
Danijela Barić & Zvonimir B. Maksić. (2003) Atomic Additivity of the Correlation Energy in Molecules by the DFT-B3LYP Scheme. The Journal of Physical Chemistry A 107:51, pages 11577-11586.
Crossref
Laimutis Bytautas, Joseph Ivanic & Klaus Ruedenberg. (2003) Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals. The Journal of Chemical Physics 119:16, pages 8217-8224.
Crossref
N. Flocke & R. J. Bartlett. (2003) Correlation energy estimates in periodic extended systems using the localized natural bond orbital coupled cluster approach. The Journal of Chemical Physics 118:12, pages 5326-5334.
Crossref
Mark S. Gordon & Michael W. Schmidt. 2003. Computational Science — ICCS 2003. Computational Science — ICCS 2003 75 83 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.