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An efficient method for constructing nonorthogonal localized molecular orbitals.

Publication ,  Journal Article
Feng, H; Bian, J; Li, L; Yang, W
Published in: The Journal of chemical physics
May 2004

A new method for constructing nonorthogonal localized molecular orbitals (NOLMOs) is presented. The set of highly localized NOLMOs is obtained by minimization of the spread functional starting from an initial set of canonical orthogonal molecular orbitals. To enhance the stability and efficiency, the centroids of the NOLMOs are constrained to be those of the corresponding orthogonal localized molecular orbitals (OLMOs), which are obtained with the Boys criterion in advance. In particular, these centroid constraints make the optimization for each NOLMO independent of the others, which is an attractive feature for application to large systems. The minimization with the constraints incorporated through the multiplier-penalty function method is stable and efficient in convergence. While exhibiting the classical bonding pattern in chemistry and sharing a spatial distribution similar to that of the corresponding OLMOs, the obtained NOLMOs are more compact than the corresponding OLMOs with about 10%-28% reduction in the value of the spread functional and devoid of the troublesome "orthogonalization tails."

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

May 2004

Volume

120

Issue

20

Start / End Page

9458 / 9466

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Feng, H., Bian, J., Li, L., & Yang, W. (2004). An efficient method for constructing nonorthogonal localized molecular orbitals. The Journal of Chemical Physics, 120(20), 9458–9466. https://doi.org/10.1063/1.1691396
Feng, Huasheng, Jiang Bian, Lemin Li, and Weitao Yang. “An efficient method for constructing nonorthogonal localized molecular orbitals.The Journal of Chemical Physics 120, no. 20 (May 2004): 9458–66. https://doi.org/10.1063/1.1691396.
Feng H, Bian J, Li L, Yang W. An efficient method for constructing nonorthogonal localized molecular orbitals. The Journal of chemical physics. 2004 May;120(20):9458–66.
Feng, Huasheng, et al. “An efficient method for constructing nonorthogonal localized molecular orbitals.The Journal of Chemical Physics, vol. 120, no. 20, May 2004, pp. 9458–66. Epmc, doi:10.1063/1.1691396.
Feng H, Bian J, Li L, Yang W. An efficient method for constructing nonorthogonal localized molecular orbitals. The Journal of chemical physics. 2004 May;120(20):9458–9466.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

May 2004

Volume

120

Issue

20

Start / End Page

9458 / 9466

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences