85 lines
3.8 KiB
BibTeX
85 lines
3.8 KiB
BibTeX
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@article{gill_why_1988,
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title = {Why does unrestricted Møller–Plesset perturbation theory converge so slowly for spin‐contaminated wave functions?},
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volume = {89},
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pages = {7307--7314},
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number = {12},
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journaltitle = {The Journal of Chemical Physics},
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shortjournal = {J. Chem. Phys.},
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author = {Gill, Peter M. W. and Pople, John A. and Radom, Leo and Nobes, Ross H.},
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date = {1988-12-15}
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}
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@article{sergeev_nature_2005,
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title = {On the nature of the Møller-Plesset critical point},
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volume = {123},
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pages = {064105},
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number = {6},
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journaltitle = {The Journal of Chemical Physics},
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shortjournal = {J. Chem. Phys.},
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author = {Sergeev, Alexey V. and Goodson, David Z. and Wheeler, Steven E. and Allen, Wesley D.},
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urldate = {2020-06-10},
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date = {2005-08-08},
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note = {Publisher: American Institute of Physics},
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file = {Snapshot:/home/amarie/Zotero/storage/5N2L8RQ6/1.html:text/html}
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}
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@article{sergeev_singularities_2006,
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title = {Singularities of Møller-Plesset energy functions},
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volume = {124},
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pages = {094111},
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number = {9},
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journaltitle = {The Journal of Chemical Physics},
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shortjournal = {J. Chem. Phys.},
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author = {Sergeev, Alexey V. and Goodson, David Z.},
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date = {2006-03-07}
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}
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@article{olsen_divergence_2000,
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title = {Divergence in Møller–Plesset theory: A simple explanation based on a two-state model},
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volume = {112},
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shorttitle = {Divergence in Møller–Plesset theory},
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pages = {9736--9748},
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number = {22},
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journaltitle = {The Journal of Chemical Physics},
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shortjournal = {J. Chem. Phys.},
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author = {Olsen, Jeppe and Jørgensen, Poul and Helgaker, Trygve and Christiansen, Ove},
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date = {2000-05-31}
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}
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@article{loos_ground_2009,
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title = {Ground state of two electrons on a sphere},
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volume = {79},
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abstract = {We have performed a comprehensive study of the singlet ground state of two electrons on the surface of a sphere of radius R. We have used electronic structure models ranging from restricted and unrestricted Hartree-Fock theories to explicitly correlated treatments, the last of which leads to near-exact wave functions and energies for any value of R. Møller-Plesset energy corrections (up to fifth-order) are also considered, as well as the asymptotic solution in the large-R regime.},
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pages = {062517},
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number = {6},
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journaltitle = {Physical Review A},
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shortjournal = {Phys. Rev. A},
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author = {Loos, Pierre-François and Gill, Peter M. W.},
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date = {2009-06-30}
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}
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@article{gill_deceptive_1986,
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title = {Deceptive convergence in Møller-plesset perturbation energies},
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volume = {132},
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abstract = {Meller-Plesset perturbation calculations ({MPn}) up to fiftieth order, within both the restricted ({RHF}) and unrestricted Hartree-Fock ({UHF}) frameworks, have been used to examine the He2+2 ground-state potential curve. The bond lengths of the equilibrium and transition structures have been optimized at all orders of perturbation theory. It is found that {RMP} n describes the homolytic dissociation better than {UMPn} for all n {\textgreater} 2. This unexpected behaviour may be attributed to spin contamination in the {UHF} wavefunction. The {UMPn} barriers deceptively appear convergent for small n and the results may be indicative of dangers inherent generally in using the {UMP} approach with significantly spin-contaminated wavefunctions.},
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pages = {16--22},
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number = {1},
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journaltitle = {Chemical Physics Letters},
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shortjournal = {Chemical Physics Letters},
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author = {Gill, Peter M. W. and Radom, Leo},
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date = {1986-11-28},
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langid = {english}
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}
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@article{stillinger_mollerplesset_2000,
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title = {Møller–Plesset convergence issues in computational quantum chemistry},
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volume = {112},
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pages = {9711--9715},
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number = {22},
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journaltitle = {The Journal of Chemical Physics},
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shortjournal = {J. Chem. Phys.},
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author = {Stillinger, Frank H.},
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date = {2000-05-31}
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} |