A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
暂无分享,去创建一个
P. Gori-Giorgi | A. Savin | H. Werner | H. Stoll | T. Leininger | E. Goll
[1] P. Gori-Giorgi,et al. Local-spin-density functional for multideterminant density functional theory , 2006, cond-mat/0601343.
[2] J. Ángyán,et al. Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections , 2005 .
[3] H. Werner,et al. A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers. , 2005, Physical chemistry chemical physics : PCCP.
[4] J. Ángyán,et al. Hybrid functional with separated range , 2005 .
[5] Andreas Savin,et al. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections , 2005, cond-mat/0505062.
[6] P. Schwerdtfeger,et al. All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119. , 2005, The Journal of chemical physics.
[7] A. Savin,et al. Short-range exchange and correlation energy density functionals: beyond the local-density approximation. , 2004, The Journal of chemical physics.
[8] A. Savin,et al. Long-range/short-range separation of the electron-electron interaction in density functional theory , 2004, physics/0410062.
[9] H. Stoll,et al. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements , 2003 .
[10] D. Zimmermann,et al. High resolution laser spectroscopy of NaAr: Improved interaction potential for the ground state , 2003 .
[11] R. Brühl,et al. High-resolution laser spectroscopy of LiAr: Improved interaction potential and spin-rotation-coupling in the ground state X 2Σ+ , 2001 .
[12] P. Bernath,et al. DiRef, A Database of References Associated with the Spectra of Diatomic Molecules. , 2001, Journal of molecular spectroscopy.
[13] P. Knowles,et al. Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)] , 2000 .
[14] Andreas Savin,et al. Combining long-range configuration interaction with short-range density functionals , 1997 .
[15] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[16] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[17] D. Zimmermann,et al. Determination of the K–Ar interaction potential in the XΣ and AΠ state from laser spectroscopic data , 1996 .
[18] Andreas Savin,et al. Density functionals for the Yukawa electron-electron interaction , 1995 .
[19] David E. Woon,et al. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties , 1994 .
[20] Hans-Joachim Werner,et al. Coupled cluster theory for high spin, open shell reference wave functions , 1993 .
[21] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton , 1993 .
[22] R. Brühl,et al. Laser spectroscopic investigation of the van der Waals molecule NaXe , 1992 .
[23] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[24] R. Brühl,et al. Determination of the Na–Kr interaction potential in the XΣ and AΠ state by laser spectroscopy , 1991 .
[25] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[26] R. Dreizler,et al. Density Functional Methods In Physics , 1985 .
[27] R. Gottscho,et al. Laser spectroscopy of the diatomic van der Waals molecule NaNe , 1980 .
[28] M. Levy. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem. , 1979, Proceedings of the National Academy of Sciences of the United States of America.
[29] D. Auerbach. High resolution differential cross sections and intermolecular potentials. I. Li--Kr and Li--Xe , 1974 .
[30] S. F. Boys,et al. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .
[31] H. Pauly,et al. Interferenzen bei atomaren Stoßprozessen und ihre Interpretation durch ein modifiziertes Lennard-Jones-Potential , 1968 .
[32] David,et al. Gaussian basis sets for use in correlated molecular calculations . Ill . The atoms aluminum through argon , 1999 .
[33] A. Savin,et al. Density Functionals for Correlation Energies of Atoms and Molecules , 1985 .
[34] S. A. Dodds,et al. Chemical Physics , 1877, Nature.