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Volumn 329, Issue 1-3, 2006, Pages 276-282

A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers

Author keywords

Open shell coupled cluster; Short range long range separation; Spin density functional; Van der Waals systems

Indexed keywords


EID: 33749536888     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2006.05.020     Document Type: Article
Times cited : (153)

References (34)
  • 1
    • 0002293527 scopus 로고
    • Density functionals for correlation energies of atoms and molecules
    • Dreizler R., and da Providencia J. (Eds), Plenum Press, New York
    • Stoll H., and Savin A. Density functionals for correlation energies of atoms and molecules. In: Dreizler R., and da Providencia J. (Eds). Density Functional Methods in Physics (1985), Plenum Press, New York 177-207
    • (1985) Density Functional Methods in Physics , pp. 177-207
    • Stoll, H.1    Savin, A.2
  • 2
    • 84981601595 scopus 로고
    • Density functionals for the Yukawa electron-electron interaction
    • Savin A., and Flad H.-J. Density functionals for the Yukawa electron-electron interaction. Int. J. Quantum Chem. 56 (1995) 327-332
    • (1995) Int. J. Quantum Chem. , vol.56 , pp. 327-332
    • Savin, A.1    Flad, H.-J.2
  • 3
    • 0031590109 scopus 로고    scopus 로고
    • Combining long-range configuration interaction with short-range density functionals
    • Leininger T., Stoll H., Werner H.-J., and Savin A. Combining long-range configuration interaction with short-range density functionals. Chem. Phys. Lett. 275 (1997) 151-160
    • (1997) Chem. Phys. Lett. , vol.275 , pp. 151-160
    • Leininger, T.1    Stoll, H.2    Werner, H.-J.3    Savin, A.4
  • 4
    • 42749107009 scopus 로고    scopus 로고
    • Long-range-short-range separation of the electron-electron interaction in density-functional theory
    • Toulouse J., Colonna F., and Savin A. Long-range-short-range separation of the electron-electron interaction in density-functional theory. Phys. Rev. A 70 (2004) 062505
    • (2004) Phys. Rev. A , vol.70 , pp. 062505
    • Toulouse, J.1    Colonna, F.2    Savin, A.3
  • 5
    • 28844476569 scopus 로고    scopus 로고
    • A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
    • Goll E., Werner H.-J., and Stoll H. A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers. Phys. Chem. Chem. Phys. 7 (2005) 3917-3923
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3917-3923
    • Goll, E.1    Werner, H.-J.2    Stoll, H.3
  • 6
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 7
    • 36449001370 scopus 로고
    • Coupled cluster theory for high spin, open shell reference wave functions
    • Knowles P., Hampel C., and Werner H.-J. Coupled cluster theory for high spin, open shell reference wave functions. J. Chem. Phys. 99 (1993) 5219-5227
    • (1993) J. Chem. Phys. , vol.99 , pp. 5219-5227
    • Knowles, P.1    Hampel, C.2    Werner, H.-J.3
  • 8
    • 0001361307 scopus 로고    scopus 로고
    • Erratum: coupled cluster theory for high spin, open shell reference wave functions [J. Chem. Phys. 99 (1993) 5219]
    • Knowles P., Hampel C., and Werner H.-J. Erratum: coupled cluster theory for high spin, open shell reference wave functions [J. Chem. Phys. 99 (1993) 5219]. J. Chem. Phys. 112 (2000) 3106-3107
    • (2000) J. Chem. Phys. , vol.112 , pp. 3106-3107
    • Knowles, P.1    Hampel, C.2    Werner, H.-J.3
  • 9
    • 33749535443 scopus 로고    scopus 로고
    • H.-J. Werner, P. Knowles, MOLPRO is a package of ab initio programs designed by H.-J. Werner and P.J. Knowles, version 2002.10; R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P.J. Knowles, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, and H.-J. Werner, 2006.
  • 10
    • 0018605084 scopus 로고
    • Universal variational functionals of electron-densities, 1st-order density-matrices and natural spin-orbitals and solution of the V-representability problem
    • Levy M. Universal variational functionals of electron-densities, 1st-order density-matrices and natural spin-orbitals and solution of the V-representability problem. Proc. Natl. Acad. Sci. USA 76 (1979) 6062-6065
    • (1979) Proc. Natl. Acad. Sci. USA , vol.76 , pp. 6062-6065
    • Levy, M.1
  • 11
    • 22944466712 scopus 로고    scopus 로고
    • Short-range exchange and correlation energy density functionals: beyond the local-density approximation
    • Toulouse J., Colonna F., and Savin A. Short-range exchange and correlation energy density functionals: beyond the local-density approximation. J. Chem. Phys. 122 (2005) 014110
    • (2005) J. Chem. Phys. , vol.122 , pp. 014110
    • Toulouse, J.1    Colonna, F.2    Savin, A.3
  • 12
    • 33645763281 scopus 로고    scopus 로고
    • Local-spin-density functional for multideterminant density functional theory
    • Paziani S., Moroni S., Gori-Giorgi P., and Bachelet G.B. Local-spin-density functional for multideterminant density functional theory. Phys. Rev. B 73 (2006) 155111
    • (2006) Phys. Rev. B , vol.73 , pp. 155111
    • Paziani, S.1    Moroni, S.2    Gori-Giorgi, P.3    Bachelet, G.B.4
  • 13
    • 84890021933 scopus 로고
    • The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
    • Boys S.F., and Bernardi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19 (1970) 553-566
    • (1970) Mol. Phys. , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 14
    • 33749528386 scopus 로고    scopus 로고
    • D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. VII. Valence and core-valence basis sets for Li, Na, Be, and Mg, in preparation.
  • 15
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning Jr. T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90 (1989) 1007-1023
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning Jr., T.H.1
  • 16
    • 4143095330 scopus 로고
    • Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
    • Kendall R., Dunning Jr. T.H., and Harrison R. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96 (1992) 6796-6806
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796-6806
    • Kendall, R.1    Dunning Jr., T.H.2    Harrison, R.3
  • 17
    • 3843146349 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
    • Woon D., and Dunning Jr. T.H. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J. Chem. Phys. 98 (1993) 1358-1371
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358-1371
    • Woon, D.1    Dunning Jr., T.H.2
  • 18
    • 26444474547 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
    • Woon D., and Dunning Jr. T.H. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties. J. Chem. Phys. 100 (1994) 2975-2988
    • (1994) J. Chem. Phys. , vol.100 , pp. 2975-2988
    • Woon, D.1    Dunning Jr., T.H.2
  • 19
    • 0346521279 scopus 로고    scopus 로고
    • Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
    • Peterson K.A., Figgen D., Goll E., Stoll H., and Dolg M. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements. J. Chem. Phys. 119 (2003) 11113-11123
    • (2003) J. Chem. Phys. , vol.119 , pp. 11113-11123
    • Peterson, K.A.1    Figgen, D.2    Goll, E.3    Stoll, H.4    Dolg, M.5
  • 20
    • 17544368317 scopus 로고    scopus 로고
    • All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119
    • Lim I.S., Schwerdtfeger P., Metz B., and Stoll H. All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119. J. Chem. Phys. 122 (2005) 104103
    • (2005) J. Chem. Phys. , vol.122 , pp. 104103
    • Lim, I.S.1    Schwerdtfeger, P.2    Metz, B.3    Stoll, H.4
  • 21
    • 0035364309 scopus 로고    scopus 로고
    • A database of references associated with the spectra of diatomic molecules
    • Bernath P.F., McLeod S., and DiRef. A database of references associated with the spectra of diatomic molecules. J. Mol. Spectr. 207 (2001) 287
    • (2001) J. Mol. Spectr. , vol.207 , pp. 287
    • Bernath, P.F.1    McLeod, S.2    DiRef3
  • 23
    • 36749108443 scopus 로고
    • High resolution differential cross sections and intermolecular potentials I: Li-Kr and Li-Xe
    • Auerbach D.J. High resolution differential cross sections and intermolecular potentials I: Li-Kr and Li-Xe. J. Chem. Phys. 60 (1974) 4116-4122
    • (1974) J. Chem. Phys. , vol.60 , pp. 4116-4122
    • Auerbach, D.J.1
  • 26
    • 0000160459 scopus 로고
    • Determination of the Na-Kr interaction potential in the XΣ and AΠ state by laser spectroscopy
    • Brühl R., Kapetanakis J., and Zimmermann D. Determination of the Na-Kr interaction potential in the XΣ and AΠ state by laser spectroscopy. J. Chem. Phys. 94 (1991) 5865-5874
    • (1991) J. Chem. Phys. , vol.94 , pp. 5865-5874
    • Brühl, R.1    Kapetanakis, J.2    Zimmermann, D.3
  • 27
    • 0000108462 scopus 로고
    • Laser spectroscopic investigation of the van der Waals molecule NaXe
    • Baumann P., Zimmermann D., and Brühl R. Laser spectroscopic investigation of the van der Waals molecule NaXe. J. Mol. Spectr. 155 (1992) 277-297
    • (1992) J. Mol. Spectr. , vol.155 , pp. 277-297
    • Baumann, P.1    Zimmermann, D.2    Brühl, R.3
  • 28
    • 0001762780 scopus 로고    scopus 로고
    • Determination of the K-Kr interaction potential in the XΣ and AΠ state from laser spectroscopic data
    • Bokelmann F., and Zimmermann D. Determination of the K-Kr interaction potential in the XΣ and AΠ state from laser spectroscopic data. J. Chem. Phys. 104 (1996) 923-934
    • (1996) J. Chem. Phys. , vol.104 , pp. 923-934
    • Bokelmann, F.1    Zimmermann, D.2
  • 29
    • 0001526734 scopus 로고
    • Interferenzen bei atomaren Stoßprozessen und ihre Interpretation durch ein modifiziertes Lennard-Jones-Potential
    • Buck U., and Pauly H. Interferenzen bei atomaren Stoßprozessen und ihre Interpretation durch ein modifiziertes Lennard-Jones-Potential. Zeit. f. Phys. 208 (1968) 390-417
    • (1968) Zeit. f. Phys. , vol.208 , pp. 390-417
    • Buck, U.1    Pauly, H.2
  • 30
    • 33749532699 scopus 로고    scopus 로고
    • note
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, 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, USA, and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
  • 31
    • 0000724478 scopus 로고    scopus 로고
    • Basis-set convergence of correlated calculations on water
    • Helgaker T., Klopper W., Koch H., and Noga J. Basis-set convergence of correlated calculations on water. J. Chem. Phys. 106 (1997) 9639-9646
    • (1997) J. Chem. Phys. , vol.106 , pp. 9639-9646
    • Helgaker, T.1    Klopper, W.2    Koch, H.3    Noga, J.4
  • 32
    • 26444488147 scopus 로고    scopus 로고
    • Hybrid functional with separated range
    • Gerber I.C., and Ángyán J.G. Hybrid functional with separated range. Chem. Phys. Lett. 415 (2005) 100-105
    • (2005) Chem. Phys. Lett. , vol.415 , pp. 100-105
    • Gerber, I.C.1    Ángyán, J.G.2
  • 33
    • 27144445378 scopus 로고    scopus 로고
    • van der Waals forces in density functional theory: perturbational long-range electron-interaction corrections
    • Ángyán J.G., Gerber I., Savin A., and Toulouse J. van der Waals forces in density functional theory: perturbational long-range electron-interaction corrections. Phys. Rev. A 72 (2005) 012510
    • (2005) Phys. Rev. A , vol.72 , pp. 012510
    • Ángyán, J.G.1    Gerber, I.2    Savin, A.3    Toulouse, J.4
  • 34
    • 28444469866 scopus 로고    scopus 로고
    • Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
    • Gerber I.C., and Ángyán J.G. Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections. Chem. Phys. Lett. 416 (2005) 370-375
    • (2005) Chem. Phys. Lett. , vol.416 , pp. 370-375
    • Gerber, I.C.1    Ángyán, J.G.2


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