Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function

被引:71
作者
Boguslawski, Katharina [1 ]
Tecmer, Pawel [1 ]
Bultinck, Patrick [2 ]
De Baerdemacker, Stijn [3 ]
Van Neck, Dimitri [3 ]
Ayers, Paul W. [1 ]
机构
[1] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada
[2] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, East Flanders, Belgium
[3] Univ Ghent, Ctr Mol Modelling, B-9052 Ghent, East Flanders, Belgium
基金
瑞士国家科学基金会; 加拿大自然科学与工程研究理事会;
关键词
MULTIREFERENCE COUPLED-CLUSTER; GENERALIZED ANTISYMMETRIZED PRODUCT; MATRIX RENORMALIZATION-GROUP; POTENTIAL-ENERGY SURFACE; CHEMICAL-BONDS; QUANTUM-ENTANGLEMENT; GROUND-STATE; DELOCALIZATION; EXPANSION; BEH2;
D O I
10.1021/ct500759q
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 H-2, the automerization process of cyclobutadiene, the stability of the monocyclic form of pyridyne, and the aromatic stability of benzene.
引用
收藏
页码:4873 / 4882
页数:10
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共 100 条
  • [1] The Dalton quantum chemistry program system
    Aidas, Kestutis
    Angeli, Celestino
    Bak, Keld L.
    Bakken, Vebjorn
    Bast, Radovan
    Boman, Linus
    Christiansen, Ove
    Cimiraglia, Renzo
    Coriani, Sonia
    Dahle, Pal
    Dalskov, Erik K.
    Ekstrom, Ulf
    Enevoldsen, Thomas
    Eriksen, Janus J.
    Ettenhuber, Patrick
    Fernandez, Berta
    Ferrighi, Lara
    Fliegl, Heike
    Frediani, Luca
    Hald, Kasper
    Halkier, Asger
    Hattig, Christof
    Heiberg, Hanne
    Helgaker, Trygve
    Hennum, Alf Christian
    Hettema, Hinne
    Hjertenaes, Eirik
    Host, Stinne
    Hoyvik, Ida-Marie
    Iozzi, Maria Francesca
    Jansik, Branislav
    Jensen, Hans Jorgen Aa.
    Jonsson, Dan
    Jorgensen, Poul
    Kauczor, Joanna
    Kirpekar, Sheela
    Kjrgaard, Thomas
    Klopper, Wim
    Knecht, Stefan
    Kobayashi, Rika
    Koch, Henrik
    Kongsted, Jacob
    Krapp, Andreas
    Kristensen, Kasper
    Ligabue, Andrea
    Lutnaes, Ola B.
    Melo, Juan I.
    Mikkelsen, Kurt V.
    Myhre, Rolf H.
    Neiss, Christian
    [J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2014, 4 (03) : 269 - 284
  • [2] Configuration interaction wave functions: A seniority number approach
    Alcoba, Diego R.
    Torre, Alicia
    Lain, Luis
    Massaccesi, Gustavo E.
    Ona, Ofelia B.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (23)
  • [3] Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
    Alcoba, Diego R.
    Torre, Alicia
    Lain, Luis
    Massaccesi, Gustavo E.
    Ona, Ofelia B.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (08)
  • [4] A MULTIREFERENCE COUPLED-CLUSTER STUDY OF THE GROUND-STATE AND LOWEST EXCITED-STATES OF CYCLOBUTADIENE
    BALKOVA, A
    BARTLETT, RJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (10) : 8972 - 8987
  • [5] BARTLETT RJ, 1994, REV COMP CH, V5, P65, DOI 10.1002/9780470125823.ch2
  • [6] Coupled-cluster theory in quantum chemistry
    Bartlett, Rodney J.
    Musial, Monika
    [J]. REVIEWS OF MODERN PHYSICS, 2007, 79 (01) : 291 - 352
  • [7] Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations
    Bhaskaran-Nair, Kiran
    Demel, Ondrej
    Pittner, Jiri
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (18)
  • [8] Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal
    Boguslawski, Katharina
    Tecmer, Pawel
    Limacher, Peter A.
    Johnson, Paul A.
    Ayers, Paul W.
    Bultinck, Patrick
    De Baerdemacker, Stijn
    Van Neck, Dimitri
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (21)
  • [9] Efficient description of strongly correlated electrons with mean-field cost
    Boguslawski, Katharina
    Tecmer, Pawel
    Ayers, Paul W.
    Bultinck, Patrick
    De Baerdemacker, Stijn
    Van Neck, Dimitri
    [J]. PHYSICAL REVIEW B, 2014, 89 (20):
  • [10] Entanglement Measures for Single- and Multireference Correlation Effects
    Boguslawski, Katharina
    Tecmer, Pawel
    Legeza, Oers
    Reiher, Markus
    [J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (21): : 3129 - 3135