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Assessing the accuracy of new geminal-based approaches

Paweł Tecmer, Katharina Boguslawski, Paul Johnson, Peter A Limacher, Matthew Chan, Toon Verstraelen UGent and Paul W Ayers (2014) JOURNAL OF PHYSICAL CHEMISTRY A. 118(39). p.9058-9068
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
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
journal title
JOURNAL OF PHYSICAL CHEMISTRY A
J. Phys. Chem. A
volume
118
issue
39
pages
9058 - 9068
Web of Science type
Article
Web of Science id
000342651200020
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
2.693 (2014)
JCR rank
10/34 (2014)
JCR quartile
2 (2014)
ISSN
1089-5639
DOI
10.1021/jp502127v
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
4411271
handle
http://hdl.handle.net/1854/LU-4411271
date created
2014-06-10 13:57:14
date last changed
2016-12-19 15:39:28
@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},
}

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.