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Nonvariational orbital optimization techniques for the AP1roG wave function

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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

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Chicago
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.
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.
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.
MLA
Boguslawski, Katharina, Pawel Tecmer, Patrick Bultinck, et al. “Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10.11 (2014): 4873–4882. Print.
@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},
  language     = {eng},
  number       = {11},
  pages        = {4873--4882},
  title        = {Nonvariational orbital optimization techniques for the AP1roG wave function},
  url          = {http://dx.doi.org/10.1021/ct500759q},
  volume       = {10},
  year         = {2014},
}

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