Nonvariational orbital optimization techniques for the AP1roG wave function
- Author
- Katharina Boguslawski, Pawel Tecmer, Patrick Bultinck (UGent) , Stijn De Baerdemacker (UGent) , Dimitri Van Neck (UGent) and Paul W Ayers
- Organization
- Abstract
- We introduce new nonvariational orbital optimization schemes for the antisymmetric product of one-reference orbital geminal (AP1roG) wave function (also known as pair-coupled cluster doubles) that are extensions to our recently proposed projected seniority-two (PS2-AP1roG) orbital optimization method [ J. Chem. Phys. 2014, 140, 214114)]. These approaches represent less stringent approximations to the PS2-AP1roG ansatz and prove to be more robust approximations to the variational orbital optimization scheme than PS2-AP1roG. The performance of the proposed orbital optimization techniques is illustrated for a number of well-known multireference problems: the insertion of Be into H2, the automerization process of cyclobutadiene, the stability of the monocyclic form of pyridyne, and the aromatic stability of benzene.
- Keywords
- MATRIX RENORMALIZATION-GROUP, MULTIREFERENCE COUPLED-CLUSTER, GENERALIZED ANTISYMMETRIZED PRODUCT, POTENTIAL-ENERGY SURFACE, LOW-LYING STATES, CHEMICAL-BONDS, QUANTUM-CHEMISTRY, GROUND-STATE, NONORTHOGONAL GEMINALS, BRILLOUIN THEOREM
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-5761100
- MLA
- Boguslawski, Katharina, et al. “Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 10, no. 11, 2014, pp. 4873–82, doi:10.1021/ct500759q.
- APA
- Boguslawski, K., Tecmer, P., Bultinck, P., De Baerdemacker, S., Van Neck, D., & Ayers, P. W. (2014). Nonvariational orbital optimization techniques for the AP1roG wave function. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10(11), 4873–4882. https://doi.org/10.1021/ct500759q
- Chicago author-date
- Boguslawski, Katharina, Pawel Tecmer, Patrick Bultinck, Stijn De Baerdemacker, Dimitri Van Neck, and Paul W Ayers. 2014. “Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10 (11): 4873–82. https://doi.org/10.1021/ct500759q.
- Chicago author-date (all authors)
- Boguslawski, Katharina, Pawel Tecmer, Patrick Bultinck, Stijn De Baerdemacker, Dimitri Van Neck, and Paul W Ayers. 2014. “Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10 (11): 4873–4882. doi:10.1021/ct500759q.
- Vancouver
- 1.Boguslawski K, Tecmer P, Bultinck P, De Baerdemacker S, Van Neck D, Ayers PW. Nonvariational orbital optimization techniques for the AP1roG wave function. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2014;10(11):4873–82.
- IEEE
- [1]K. Boguslawski, P. Tecmer, P. Bultinck, S. De Baerdemacker, D. Van Neck, and P. W. Ayers, “Nonvariational orbital optimization techniques for the AP1roG wave function,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 10, no. 11, pp. 4873–4882, 2014.
@article{5761100, abstract = {{We introduce new nonvariational orbital optimization schemes for the antisymmetric product of one-reference orbital geminal (AP1roG) wave function (also known as pair-coupled cluster doubles) that are extensions to our recently proposed projected seniority-two (PS2-AP1roG) orbital optimization method [ J. Chem. Phys. 2014, 140, 214114)]. These approaches represent less stringent approximations to the PS2-AP1roG ansatz and prove to be more robust approximations to the variational orbital optimization scheme than PS2-AP1roG. The performance of the proposed orbital optimization techniques is illustrated for a number of well-known multireference problems: the insertion of Be into H2, the automerization process of cyclobutadiene, the stability of the monocyclic form of pyridyne, and the aromatic stability of benzene.}}, author = {{Boguslawski, Katharina and Tecmer, Pawel and Bultinck, Patrick and De Baerdemacker, Stijn and Van Neck, Dimitri and Ayers, Paul W}}, issn = {{1549-9618}}, journal = {{JOURNAL OF CHEMICAL THEORY AND COMPUTATION}}, keywords = {{MATRIX RENORMALIZATION-GROUP,MULTIREFERENCE COUPLED-CLUSTER,GENERALIZED ANTISYMMETRIZED PRODUCT,POTENTIAL-ENERGY SURFACE,LOW-LYING STATES,CHEMICAL-BONDS,QUANTUM-CHEMISTRY,GROUND-STATE,NONORTHOGONAL GEMINALS,BRILLOUIN THEOREM}}, language = {{eng}}, number = {{11}}, pages = {{4873--4882}}, title = {{Nonvariational orbital optimization techniques for the AP1roG wave function}}, url = {{http://doi.org/10.1021/ct500759q}}, volume = {{10}}, year = {{2014}}, }
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