Home News About Us Contact Contributors Disclaimer Privacy Policy Help FAQ

Quick Search
My eDoc
Session History
Support Wiki
Direct access to
document ID:

          Institute: MPI für bioanorganische Chemie     Collection: MPI für bioanorganische Chemie     Display Documents

ID: 720452.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides
Authors:Aravena, Daniel; Neese, Frank; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD):2016
Title of Journal:Journal of Chemical Theory and Computation
Journal Abbrev.:J.Chem.Theory Comput.
Issue / Number:3
Start Page:1148
End Page:1156
Review Status:Internal review
Audience:Experts Only
Abstract / Description:Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2 basis sets maintain efficient construction of their predecessors and their individual adaptation to the DKH2 and ZORA Hamiltonians, but feature exponents optimized with a completely new orbital shape fitting procedure and a slightly expanded f space that results in sizable improvement in CASSCF energies and in significantly more accurate prediction of spin-orbit coupling parameters. Additionally, an extended set of polarization/correlation functions is constructed that is appropriate for multireference correlated calculations and new auxiliary basis sets for use in resolution-of identity (density-fitting) approximations in combination with both DFT and wave function based treatments. Thus, the SARC2 basis sets extend the applicability of the first-generation DFT-oriented basis sets to routine all-electron wave function-based treatments of lanthanide complexes. The new basis sets are benchmarked with respect to excitation energies, radial distribution functions, optimized geometries, orbital eigenvalues, ionization potentials, and spin-orbit coupling parameters of lanthanide systems and are shown to be suitable for the description of magnetic and spectroscopic properties using both DFT and multireference wave function-based methods.
External Publication Status:published
Document Type:Article
Version Comment:Automatic journal name synchronization
Communicated by:N. N.
Affiliations:MPI für bioanorganische Chemie
Identifiers:ISI:000371852300022 [ID No:1]
ISSN:1549-9618 [ID No:2]
DOI:10.1021/acs.jctc.5b01048 [ID No:3]
The scope and number of records on eDoc is subject to the collection policies defined by each institute - see "info" button in the collection browse view.