DOI: 10.1063/1.1615955. Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4

Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4

10.1063/1.1615955

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In a previous paper, a new direct configuration interaction method for multiple active spaces with variable occupations was described. The present article illustrates how this method may be applied to the oxoMn(salen) complex and the N2O4 molecule. In the first application it is shown how complete-active-space self-consistent-field wave functions of the oxoMn(salen) system may be approximated by a drastically reduced number of configurations with negligible loss of accuracy in terms of energetics. In the second application, to N2O4, it is demonstrated how the fully optimized reaction space wave function may be approximated and also how the recovery of dynamic correlation effects may be achieved. The best predictions of the structure (rNN=1.743 Å, rNO=1.189 Å, ∠(ONO)=134.4°) and binding energy (De=16.0 kcal/mol) are both in very good agreement with experiment (rNN=1.756, rNO=1.191, ∠(ONO)=134.46°, De=16.3 kcal/mol).

Bibliography

Ivanic, J. (2003). Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4. The Journal of Chemical Physics, 119(18), 9377â9385.

Authors 1

Joseph Ivanic (first)

References 52 Referenced 85

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Dates

Type	When
Created	21 years, 10 months ago (Oct. 30, 2003, 7:54 p.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 1:02 p.m.)
Indexed	3 months, 3 weeks ago (May 5, 2025, 9:54 p.m.)
Issued	21 years, 9 months ago (Nov. 8, 2003)
Published	21 years, 9 months ago (Nov. 8, 2003)
Published Print	21 years, 9 months ago (Nov. 8, 2003)

Funders 0

None

BibTeX

@article{Ivanic_2003, title={Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1615955}, DOI={10.1063/1.1615955}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ivanic, Joseph}, year={2003}, month=nov, pages={9377–9385} }

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  "abstract": "<jats:p>In a previous paper, a new direct configuration interaction method for multiple active spaces with variable occupations was described. The present article illustrates how this method may be applied to the oxoMn(salen) complex and the N2O4 molecule. In the first application it is shown how complete-active-space self-consistent-field wave functions of the oxoMn(salen) system may be approximated by a drastically reduced number of configurations with negligible loss of accuracy in terms of energetics. In the second application, to N2O4, it is demonstrated how the fully optimized reaction space wave function may be approximated and also how the recovery of dynamic correlation effects may be achieved. The best predictions of the structure (rNN=1.743\u2009\u00c5,\u2008rNO=1.189\u2009\u00c5, \u2220(ONO)=134.4\u00b0) and binding energy (De=16.0\u2009kcal/mol) are both in very good agreement with experiment (rNN=1.756,\u2008rNO=1.191, \u2220(ONO)=134.46\u00b0, De=16.3\u2009kcal/mol).</jats:p>",
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