Preparation of small atomic Gaussian basis sets for molecular calculations

Andzelm, Jan; Radzio‐Andzelm, Elżbieta; Kłobukowski, Mariusz

doi:10.1016/0166-1280(83)80172-9

Cited by 18 publications

(19 citation statements)

References 4 publications

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“…Initial efforts to disseminate basis sets resulted in the compilation of basis set books [9][10][11] and review articles, [12][13][14] which required users to manually transcribe the data into their input files, possibly introducing errors, and requiring many individuals to track corrections to the published data. All major codes include an internal library of basis sets which addressed this problem to some extent, however at the cost of creating many basis sets databases with no mechanism to keep them synchronized.…”

Section: Introductionmentioning

confidence: 99%

Basis Set Exchange: A Community Database for Computational Sciences

Schuchardt

Didier

Elsethagen

et al. 2007

J. Chem. Inf. Model.

2,848

2,028

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Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory. Disciplines Chemistry CommentsReprinted (adapted) Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

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Section: Introductionmentioning

confidence: 99%

Basis Set Exchange: A Community Database for Computational Sciences

Schuchardt

Didier

Elsethagen

et al. 2007

J. Chem. Inf. Model.

2,848

2,028

View full text Add to dashboard Cite

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“…For chlorine, we used the ͓Ne͔ core AIMP and valence Gaussian basis set of Ref. 40, augmented with one p-diffuse function for anions 42 and one d-polarization function, 43 the final contraction being ͑7s7p1d͒ / ͓3s4p1d͔. Additional basis set functions were located on the Na + ions next to the ͑LnCl 6 ͒ 3− clusters; these are the ͑7s4p͒ / ͓1s1p͔ contracted Gaussians which are the 2s and 2p orbitals of Na + embedded in Cs 2 NaYCl 6 , 31 which allow the achievement of a high degree of orthogonality between the cluster orbitals and the host orbitals and, so, enforce the host-cluster strong-orthogonality conditions implicit in the embedding method under use.…”

Section: Methods and Details Of The Calculationsmentioning

confidence: 99%

Quantum chemical study of 4f→5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+

Ruipérez

Barandiarán

Seijo

2005

The Journal of Chemical Physics

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Wave-function-based ab initio calculations on the lowest states of the 4f n ,4f n−1 5d͑t 2g ͒ 1 , and 4f n−1 5d͑e g ͒ 1 configurations of ͑LnCl 6 ͒ 3− clusters ͑Ln= Ce to Tb͒ embedded in the cubic elpasolite Cs 2 NaYCl 6 have been performed, in an attempt to contribute to a comprehensive understanding of the 4f → 5d excitations of lanthanide ions in crystals. Reliable data are provided on the changes of bond lengths and breathing mode vibrational frequencies upon 4f → 5d͑t 2g ͒ and 4f → 5d͑e g ͒ excitations, as well as on minimum-to-minimum and vertical absorption and emission transitions, and on the Stokes shifts. The available experimental data are discussed and predictions are made. The stabilization of the 4f → 5d͑baricenter͒ excitation of the doped ions with respect to the 4f → 5d excitations of the free ions, which is a key variable for the understanding of these excitations in solid hosts, is analyzed and found to be due, in two-thirds, to dynamic ligand correlation effects and, in one-third, to orbital relaxation, charge transfer, and covalency effects present in a mean-field approximation.

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“…24͒ includes one p-type diffuse function for anions 25 and one d-type polarization function. 26 Electron correlation and spinorbit coupling were combined together as follows: In a first, spin-orbit free step, state-average complete active space selfconsistent field calculations 27 ͑SA-CASSCF͒ were done using the relativistic Wood-Boring AIMP ͑Refs. 28͒ embedded cluster Hamiltonian omitting the spin-orbit operators ͓cf.…”

Section: Methods and Details Of The Calculationsmentioning

confidence: 99%

5 f → 5 f transitions of U4+ ions in high-field, octahedral fluoride coordination: The Cs2GeF6:U4+ crystal

Ordejón

Seijo

Barandiarán

2005

The Journal of Chemical Physics

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The U-F bond length, totally symmetric vibrational frequency, and 5f 2 energy levels of the Cs 2 GeF 6 :U 4+ crystal are predicted through quantum-chemical calculations on the embedded ͑UF 6 ͒ 2− cluster. The U 4+ ions substitute for much smaller Ge 4+ retaining octahedral site symmetry, which is useful to interpret the electronic transitions. The structure of the 5f 2 manifold: its energy range, the crystal splitting of the 5f 2 levels, their parentage with free-ion levels, and the energy gaps appearing within the manifold, is presented and discussed, which allows to suggest which are the possible 5f 2 luminescent levels. The effects of Cl-to-F chemical substitution are discussed by comparison with isostructural Cs 2 ZrCl 6 :U 4+ . The energy range of the 5f 2 manifold increases by some 6000 cm −1 and all levels shift to higher energies, but the shift is not uniform, so that noticeable changes of order are observed from Cs 2 ZrCl 6 :U 4+ to Cs 2 GeF 6 :U 4+ . The comparison also reveals that the green-to-blue up-conversion luminescence, which has been experimentally detected and theoretically discussed on Cs 2 ZrCl 6 :U 4+ , is quenched in the fluoride host. The results of the Cs 2 GeF 6 :U 4+ are used as a high-symmetry model to try to understand why efficient radiative cascade emissions in the visible do not occur for charged U 4+ defects in low-symmetry YF 3 crystals. The results presented here suggest that theoretical and experimental investigations of 4f /5f ions doped in octahedral, high-symmetry fluoride crystals may be conducted even when the mismatch of ionic radii between the lanthanide/actinide ions and the substituted cations of the host is considerably large. Investigations of these new materials should reveal interesting spectroscopic features without the difficulties associated with more commonly used low-symmetry fluoride hosts.

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Preparation of small atomic Gaussian basis sets for molecular calculations

Cited by 18 publications

References 4 publications

Basis Set Exchange: A Community Database for Computational Sciences

Basis Set Exchange: A Community Database for Computational Sciences

Quantum chemical study of 4f→5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+

5 f → 5 f transitions of U4+ ions in high-field, octahedral fluoride coordination: The Cs2GeF6:U4+ crystal

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