Assessing the accuracy of new geminal-based approaches
- Author
- Paweł Tecmer, Katharina Boguslawski, Paul Johnson (UGent) , Peter A Limacher, Matthew Chan, Toon Verstraelen (UGent) and Paul W Ayers
- Organization
- 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
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-4411271
- 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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