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Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.

Publication ,  Journal Article
Li, S; Hu, L; Peng, L; Yang, W; Gu, FL
Published in: Journal of chemical theory and computation
March 2015

Coupled-perturbed self-consistent-field (CPSCF) approach has been broadly used for polarizabilities and hyperpolarizabilities computation. To extend this application to large systems, we have reformulated the CPSCF equations with nonorthogonal localized molecular orbitals (NOLMOs). NOLMOs are the most localized representation of electronic degrees of freedom. Methods based on NOLMOs are potentially ideal for investigating large systems. In atomic orbital representation, with a static external electric field added, the wave function and SCF operator of unperturbed NOLMO-SCF wave function/orbitals are expanded to different orders of perturbations. We have derived the corresponding equations up to the third order, which are significantly different from those of a conventional CPSCF method because of the release of the orthogonal restrictions on MOs. The solution to these equations has been implemented. Several chemical systems are used to verify our method. This work represents the first step toward efficient calculations of molecular response and excitation properties with NOLMOs.

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Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

March 2015

Volume

11

Issue

3

Start / End Page

923 / 931

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry
 

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Li, S., Hu, L., Peng, L., Yang, W., & Gu, F. L. (2015). Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals. Journal of Chemical Theory and Computation, 11(3), 923–931. https://doi.org/10.1021/ct500889k
Li, Shaopeng, Linping Hu, Liang Peng, Weitao Yang, and Feng Long Gu. “Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.Journal of Chemical Theory and Computation 11, no. 3 (March 2015): 923–31. https://doi.org/10.1021/ct500889k.
Li S, Hu L, Peng L, Yang W, Gu FL. Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals. Journal of chemical theory and computation. 2015 Mar;11(3):923–31.
Li, Shaopeng, et al. “Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.Journal of Chemical Theory and Computation, vol. 11, no. 3, Mar. 2015, pp. 923–31. Epmc, doi:10.1021/ct500889k.
Li S, Hu L, Peng L, Yang W, Gu FL. Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals. Journal of chemical theory and computation. 2015 Mar;11(3):923–931.
Journal cover image

Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

March 2015

Volume

11

Issue

3

Start / End Page

923 / 931

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry