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Volumn 108, Issue 16, 1998, Pages 6790-6798

Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis

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EID: 0001217483     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476094     Document Type: Article
Times cited : (96)

References (37)
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    • J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989); J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 7029
    • Stanton, J.F.1    Bartlett, R.J.2
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    • 85034284549 scopus 로고    scopus 로고
    • The ACES II program is a product of the Quantum Theory Project, University of Florida, by J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. R. Gwaltney, S. Beck, A. Balková, D. E. Bernholdt, K.-K. Baeck, H. Sekino, P. Rozyczko, C. Huber, and R. J. Bartlett. Integral packages included are VMOL (J. Almlöf and P. R. Taylor), VPROPS (P. R. Taylor), and a modified version of the ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen, P. Joørgensen, and P. R. Taylor)
    • The ACES II program is a product of the Quantum Theory Project, University of Florida, by J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. R. Gwaltney, S. Beck, A. Balková, D. E. Bernholdt, K.-K. Baeck, H. Sekino, P. Rozyczko, C. Huber, and R. J. Bartlett. Integral packages included are VMOL (J. Almlöf and P. R. Taylor), VPROPS (P. R. Taylor), and a modified version of the ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen, P. Joørgensen, and P. R. Taylor).
  • 19
    • 0001925878 scopus 로고
    • edited by K. B. Lipkowitz and D. B. Boyd
    • R. J. Bartlett and J. F. Stanton, in Revs. Comp. Chem., Vol. V, edited by K. B. Lipkowitz and D. B. Boyd, 1, 65 (1994); J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
    • (1994) Revs. Comp. Chem. , vol.1-5 , pp. 65
    • Bartlett, R.J.1    Stanton, J.F.2
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    • R. J. Bartlett and J. F. Stanton, in Revs. Comp. Chem., Vol. V, edited by K. B. Lipkowitz and D. B. Boyd, 1, 65 (1994); J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
    • (1994) J. Chem. Phys. , vol.101 , pp. 8938
    • Stanton, J.F.1    Gauss, J.2
  • 23
    • 0007136498 scopus 로고    scopus 로고
    • as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
    • Extensible Computational Chemistry Environment Basis Set Database, Version 1.0
  • 27
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    • to be published
    • M. Merchán, to be published.
    • Merchán, M.1
  • 29
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    • Analytical evaluation of gradients in coupled-cluster and many-body perturbation theory
    • Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Joørgensen and J. Simons, Reidel, Dordrecht
    • R. J. Bartlett, "Analytical evaluation of gradients in coupled-cluster and many-body perturbation theory," in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Joørgensen and J. Simons, Vol. 166 of NATO ASI Series, Series C (Reidel, Dordrecht, 1986), pp. 35-61.
    • (1986) NATO ASI Series, Series C , vol.166 , pp. 35-61
    • Bartlett, R.J.1


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