PMID- 32484577
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20200617
IS  - 1096-987X (Electronic)
IS  - 0192-8651 (Linking)
VI  - 41
IP  - 20
DP  - 2020 Jul 30
TI  - All-electron scalar relativistic basis sets for the elements Rb-Xe.
PG  - 1842-1849
LID - 10.1002/jcc.26355 [doi]
AB  - Segmented all-electron relativistically contracted (SARC) basis sets are 
      presented for the elements (37) Rb-(54) Xe, for use with the second-order 
      Douglas-Kroll-Hess approach and the zeroth-order regular approximation. The basis 
      sets have a common set of exponents produced with established heuristic 
      procedures, but have contractions optimized individually for each scalar 
      relativistic Hamiltonian. Their compact size and loose segmented contraction, 
      which is in line with the construction of SARC basis sets for heavier elements, 
      makes them suitable for routine calculations on large systems and when core 
      spectroscopic properties are of interest. The basis sets are of triple-zeta 
      quality and come in singly or doubly polarized versions, which are appropriate 
      for both density functional theory and correlated wave function theory 
      calculations. The quality of the basis sets is assessed against large 
      decontracted reference basis sets for a number of atomic and ionic properties, 
      while their general applicability is demonstrated with selected molecular 
      examples.
CI  - (c) 2020 The Authors. Journal of Computational Chemistry published by Wiley 
      Periodicals, Inc.
FAU - Rolfes, Julian D
AU  - Rolfes JD
AD  - Max-Planck-Institut fur Kohlenforschung, Mulheim an der Ruhr, Germany.
FAU - Neese, Frank
AU  - Neese F
AD  - Max-Planck-Institut fur Kohlenforschung, Mulheim an der Ruhr, Germany.
FAU - Pantazis, Dimitrios A
AU  - Pantazis DA
AUID- ORCID: 0000-0002-2146-9065
AD  - Max-Planck-Institut fur Kohlenforschung, Mulheim an der Ruhr, Germany.
LA  - eng
GR  - Max Planck Society/
PT  - Journal Article
DEP - 20200602
PL  - United States
TA  - J Comput Chem
JT  - Journal of computational chemistry
JID - 9878362
SB  - IM
OTO - NOTNLM
OT  - DKH
OT  - ZORA
OT  - basis sets
OT  - scalar relativistic Hamiltonians
EDAT- 2020/06/03 06:00
MHDA- 2020/06/03 06:01
CRDT- 2020/06/03 06:00
PHST- 2020/02/14 00:00 [received]
PHST- 2020/05/13 00:00 [revised]
PHST- 2020/05/18 00:00 [accepted]
PHST- 2020/06/03 06:00 [pubmed]
PHST- 2020/06/03 06:01 [medline]
PHST- 2020/06/03 06:00 [entrez]
AID - 10.1002/jcc.26355 [doi]
PST - ppublish
SO  - J Comput Chem. 2020 Jul 30;41(20):1842-1849. doi: 10.1002/jcc.26355. Epub 2020 
      Jun 2.