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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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Chicago
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.
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.
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.
MLA
Tecmer, Paweł, Katharina Boguslawski, Paul Johnson, et al. “Assessing the Accuracy of New Geminal-based Approaches.” JOURNAL OF PHYSICAL CHEMISTRY A 118.39 (2014): 9058–9068. Print.
@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 ans{\"a}tze. 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, Pawe\unmatched{0142} 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},
  keyword      = {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://dx.doi.org/10.1021/jp502127v},
  volume       = {118},
  year         = {2014},
}

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