PMID- 26839966
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20160720
LR  - 20160308
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 12
IP  - 3
DP  - 2016 Mar 8
TI  - Improved Segmented All-Electron Relativistically Contracted Basis Sets for the 
      Lanthanides.
PG  - 1148-56
LID - 10.1021/acs.jctc.5b01048 [doi]
AB  - 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.
FAU - Aravena, Daniel
AU  - Aravena D
AD  - Max Planck Institut fur Chemische Energiekonversion , Stifstr. 34-36, 45470 
      Mulheim an der Ruhr, Germany.
AD  - Facultad de Quimica y Biologia, Universidad de Santiago de Chile (USACH) , 
      Casilla 40, Correo 33, Santiago, Chile.
FAU - Neese, Frank
AU  - Neese F
AD  - Max Planck Institut fur Chemische Energiekonversion , Stifstr. 34-36, 45470 
      Mulheim an der Ruhr, Germany.
FAU - Pantazis, Dimitrios A
AU  - Pantazis DA
AD  - Max Planck Institut fur Chemische Energiekonversion , Stifstr. 34-36, 45470 
      Mulheim an der Ruhr, Germany.
LA  - eng
PT  - Journal Article
DEP - 20160217
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2016/02/04 06:00
MHDA- 2016/02/04 06:01
CRDT- 2016/02/04 06:00
PHST- 2016/02/04 06:00 [entrez]
PHST- 2016/02/04 06:00 [pubmed]
PHST- 2016/02/04 06:01 [medline]
AID - 10.1021/acs.jctc.5b01048 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2016 Mar 8;12(3):1148-56. doi: 10.1021/acs.jctc.5b01048. 
      Epub 2016 Feb 17.