Journal ArticleDOI
Ab initio energy-adjusted pseudopotentials for elements of groups 13-17
Reads0
Chats0
TLDR
In this article, quasi-relativistic energy-adjusted pseudopotentials for the elements of groups 13-17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets.Abstract:
Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13–17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets. Test calculations for atomic excitation and ionization energies show the reliability of the derived pseudopotentials and basis sets.read more
Citations
More filters
Journal ArticleDOI
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
TL;DR: A large set of more than 300 molecules representing all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table, and recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
Journal ArticleDOI
From molecules to solids with the DMol3 approach
TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.
Journal ArticleDOI
Anatase TiO(2) single crystals with a large percentage of reactive facets
Hua Gui Yang,Chenghua Sun,Shi-Zhang Qiao,Jin Zou,Gang Liu,Sean C. Smith,Hui-Ming Cheng,Gao Qing Lu +7 more
TL;DR: This work synthesized uniform anatase TiO2 single crystals with a high percentage (47 per cent) of {001} facets using hydrofluoric acid as a morphology controlling agent and demonstrates that for fluorine-terminated surfaces this relative stability is reversed.
Journal ArticleDOI
Consistent van der Waals Radii for the Whole Main Group
TL;DR: The method chosen is a set of two-parameter correlations of Bondi's radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations, which results in new atomic radii for 16 main-group elements in the periodic table.
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.
References
More filters
Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg have been replaced by the ab initio effective core potentials (ECP).
Journal ArticleDOI
Approximate relativistic corrections to atomic radial wave functions
TL;DR: The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a local central field potential for use in these terms as discussed by the authors.
Journal ArticleDOI
A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids
TL;DR: In this paper, the characteristic features of model potentials, effective potentials and pseudopotentials are investigated, and a general non-empirical method to determine atomic pseudopotential operators is developed.
Journal ArticleDOI
Relativistic effects in gold chemistry. I. Diatomic gold compounds
TL;DR: In this article, relativistic and non-relativistic Hartree-Fock (HF) and configuration interaction (CI) calculations have been performed in order to analyze the relativity and correlation effects in various diatomic gold compounds.
Journal ArticleDOI
Abinitio relativistic effective potentials with spin–orbit operators. III. Rb through Xe
TL;DR: In this article, the shape consistent effective potential procedure was used to compute averaged relativistic effective potentials (AREP) and spin-orbit operators for the elements Rb through Xe.