Journal ArticleDOI
Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms
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Relativistic compact effective potentials (RCEP) as mentioned in this paper were derived from numerical Dirac-Fock atomic wavefunctions using shape-constrained shapes.Abstract:
Relativistic compact effective potentials (RCEP), which replace the atomic core electrons in molecular calculations, have been derived from numerical Dirac–Fock atomic wavefunctions using shape-con...read more
Citations
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Journal ArticleDOI
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so-called PBE generalized gradient functional with a predefined amount of exact exchange is presented.
Journal ArticleDOI
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The new local density functional, called M06-L, is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit.
Journal ArticleDOI
A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
A.W. Ehlers,Marlis Böhme,Stefan Dapprich,A. Gobbi,A. Höllwarth,Volker Jonas,K.F. Köhler,R. Stegmann,A. Veldkamp,Gernot Frenking +9 more
TL;DR: In this paper, a set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu, YAg, LaAu in the energetically lowest-lying s 1 d n electronic state.
Journal ArticleDOI
Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
TL;DR: In this article, the SDB-cc-pVQZ pseudopotential basis set was optimized for use with the large core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials.
Journal ArticleDOI
Effective core potential methods for the lanthanides
TL;DR: In this paper, a complete set of effective core potentials (ECPs) and valence basis sets for the lanthanides (Ce to Lu) are derived, and the results of atomic calculations indicate that the greatest error vs highly accurate numerical potential/large, eventempered basis set calculations results from replacement of the large, even-tempered base sets with more compact representations.
References
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Book ChapterDOI
Quantum Mechanics of One- and Two-Electron Atoms
Hans A. Bethe,Edwin E. Salpeter +1 more
TL;DR: The theory of atoms with one or two electrons is the simplest and most completely treated field of application of quantum mechanics as mentioned in this paper, and it is one of the simplest fields of application for quantum mechanics.
Journal ArticleDOI
A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
A.W. Ehlers,Marlis Böhme,Stefan Dapprich,A. Gobbi,A. Höllwarth,Volker Jonas,K.F. Köhler,R. Stegmann,A. Veldkamp,Gernot Frenking +9 more
TL;DR: In this paper, a set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu, YAg, LaAu in the energetically lowest-lying s 1 d n electronic state.
Journal ArticleDOI
Effective core potential methods for the lanthanides
TL;DR: In this paper, a complete set of effective core potentials (ECPs) and valence basis sets for the lanthanides (Ce to Lu) are derived, and the results of atomic calculations indicate that the greatest error vs highly accurate numerical potential/large, eventempered basis set calculations results from replacement of the large, even-tempered base sets with more compact representations.
Book
Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry
TL;DR: In this paper, Hartree-Fock and X? results for metal-co bonding were compared with the HartreeFock-Slater transition state method for the analysis of metal-carbon bonds.
Journal ArticleDOI
Thermal decomposition of energetic materials 79 thermal, vibrational, and X-ray structural characterization of metal salts of mono- and di-anionic 5-nitraminotetrazole
TL;DR: In this paper, the crystal and molecular structures of Cs(II) and Rb3(III)·H2O were determined by X-ray diffraction and the latter compound is the first structural characterization of (III) and also contains the nitrocyanamide anion, NCNNO2−.