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Volumn 57, Issue 5, 1998, Pages 3683-3691

Structural characterization of niobium-cluster anions from density-functional calculations

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EID: 17344362442     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.57.3683     Document Type: Article
Times cited : (38)

References (75)
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    • The molecular orbitals are expanded in a Cartesian Gaussian basis set having the pattern (41111/4111/411), where the number of primitives in each contraction is listed, first for (Formula presented)-type functions, then (Formula presented)-type and (Formula presented)-type. Two auxiliary sets of Cartesian Gaussians are used to fit the electron density and the exchange-correlation potential, each consisting of four (Formula presented)-type functions and five shells of (Formula presented)-, (Formula presented)-, and (Formula presented)-type Cartesians sharing the same exponents, for a total of 54 fitting functions in each auxiliary set. The potential due to the atom’s (Formula presented) frozen core is described by five spherical Gaussians, and orthogonality of the valence orbitals to the core is enforced by projectors written in a basis of eight (Formula presented), five (Formula presented), and four (Formula presented) Cartesian Gaussians. Exponents and coefficients for these basis sets are available upon request to the authors
    • The molecular orbitals are expanded in a Cartesian Gaussian basis set having the pattern (41111/4111/411), where the number of primitives in each contraction is listed, first for (Formula presented)-type functions, then (Formula presented)-type and (Formula presented)-type. Two auxiliary sets of Cartesian Gaussians are used to fit the electron density and the exchange-correlation potential, each consisting of four (Formula presented)-type functions and five shells of (Formula presented)-, (Formula presented)-, and (Formula presented)-type Cartesians sharing the same exponents, for a total of 54 fitting functions in each auxiliary set. The potential due to the atom’s (Formula presented) frozen core is described by five spherical Gaussians, and orthogonality of the valence orbitals to the core is enforced by projectors written in a basis of eight (Formula presented), five (Formula presented), and four (Formula presented) Cartesian Gaussians. Exponents and coefficients for these basis sets are available upon request to the authors.
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    • A more rigorous treatment of excited states in DFT is possible, but at the present time it is impractical for large systems such as our Nb clusters. See, e.g., M. Casida, in Recent Advances in Density Functional Methods, Vol. 1, edited by D. P. Chong (World Scientific, 1995, Singapore), and references therein
    • A more rigorous treatment of excited states in DFT is possible, but at the present time it is impractical for large systems such as our Nb clusters. See, e.g., M. Casida, in Recent Advances in Density Functional Methods, Vol. 1, edited by D. P. Chong (World Scientific, 1995, Singapore), and references therein.
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