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Assessing the accuracy of new geminal-based approaches

(2014) JOURNAL OF PHYSICAL CHEMISTRY A. 118(39). p.9058-9068
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Abstract
We present a systematic theoretical study on the dissociation of diatomic molecules and their spectroscopic constants using our recently presented geminal-based wave function ansätze. Specifically, the performance of the antisymmetric product of rank two geminals (APr2G), the antisymmetric product of 1-reference-orbital geminals (AP1roG) and its orbital-optimized variant (OO-AP1roG) are assessed against standard quantum chemistry methods. Our study indicates that these new geminal-based approaches provide a cheap, robust, and accurate alternative for the description of bond-breaking processes in closed-shell systems requiring only mean-field-like computational cost. In particular, the spectroscopic constants obtained from OO-AP1roG are in very good agreement with reference theoretical and experimental data.
Keywords
MATRIX RENORMALIZATION-GROUP, CONFIGURATION-INTERACTION CALCULATIONS, COUPLED-CLUSTER METHOD, GENERALIZED ANTISYMMETRIZED PRODUCT, MULTIREFERENCE PERTURBATION-THEORY, NATURAL EXPANSION COEFFICIENTS, ELECTRONIC WAVE-FUNCTIONS, AB-INITIO CALCULATIONS, CHEMICAL-BONDS, NONORTHOGONAL GEMINALS

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Citation

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MLA
Tecmer, Paweł, et al. “Assessing the Accuracy of New Geminal-Based Approaches.” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 118, no. 39, 2014, pp. 9058–68, doi:10.1021/jp502127v.
APA
Tecmer, P., Boguslawski, K., Johnson, P., Limacher, P. A., Chan, M., Verstraelen, T., & Ayers, P. W. (2014). Assessing the accuracy of new geminal-based approaches. JOURNAL OF PHYSICAL CHEMISTRY A, 118(39), 9058–9068. https://doi.org/10.1021/jp502127v
Chicago author-date
Tecmer, Paweł, Katharina Boguslawski, Paul Johnson, Peter A Limacher, Matthew Chan, Toon Verstraelen, and Paul W Ayers. 2014. “Assessing the Accuracy of New Geminal-Based Approaches.” JOURNAL OF PHYSICAL CHEMISTRY A 118 (39): 9058–68. https://doi.org/10.1021/jp502127v.
Chicago author-date (all authors)
Tecmer, Paweł, Katharina Boguslawski, Paul Johnson, Peter A Limacher, Matthew Chan, Toon Verstraelen, and Paul W Ayers. 2014. “Assessing the Accuracy of New Geminal-Based Approaches.” JOURNAL OF PHYSICAL CHEMISTRY A 118 (39): 9058–9068. doi:10.1021/jp502127v.
Vancouver
1.
Tecmer P, Boguslawski K, Johnson P, Limacher PA, Chan M, Verstraelen T, et al. Assessing the accuracy of new geminal-based approaches. JOURNAL OF PHYSICAL CHEMISTRY A. 2014;118(39):9058–68.
IEEE
[1]
P. Tecmer et al., “Assessing the accuracy of new geminal-based approaches,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 118, no. 39, pp. 9058–9068, 2014.
@article{4411271,
  abstract     = {{We present a systematic theoretical study on the dissociation of diatomic molecules and their spectroscopic constants using our recently presented geminal-based wave function ansätze. Specifically, the performance of the antisymmetric product of rank two geminals (APr2G), the antisymmetric product of 1-reference-orbital geminals (AP1roG) and its orbital-optimized variant (OO-AP1roG) are assessed against standard quantum chemistry methods. Our study indicates that these new geminal-based approaches provide a cheap, robust, and accurate alternative for the description of bond-breaking processes in closed-shell systems requiring only mean-field-like computational cost. In particular, the spectroscopic constants obtained from OO-AP1roG are in very good agreement with reference theoretical and experimental data.}},
  author       = {{Tecmer, Paweł and Boguslawski, Katharina and Johnson, Paul and Limacher, Peter A and Chan, Matthew and Verstraelen, Toon and Ayers, Paul W}},
  issn         = {{1089-5639}},
  journal      = {{JOURNAL OF PHYSICAL CHEMISTRY A}},
  keywords     = {{MATRIX RENORMALIZATION-GROUP,CONFIGURATION-INTERACTION CALCULATIONS,COUPLED-CLUSTER METHOD,GENERALIZED ANTISYMMETRIZED PRODUCT,MULTIREFERENCE PERTURBATION-THEORY,NATURAL EXPANSION COEFFICIENTS,ELECTRONIC WAVE-FUNCTIONS,AB-INITIO CALCULATIONS,CHEMICAL-BONDS,NONORTHOGONAL GEMINALS}},
  language     = {{eng}},
  number       = {{39}},
  pages        = {{9058--9068}},
  title        = {{Assessing the accuracy of new geminal-based approaches}},
  url          = {{http://doi.org/10.1021/jp502127v}},
  volume       = {{118}},
  year         = {{2014}},
}

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