PMID- 26621232
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151202
LR  - 20220311
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 4
IP  - 6
DP  - 2008 Jun
TI  - All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.
PG  - 908-19
LID - 10.1021/ct800047t [doi]
AB  - A family of segmented all-electron relativistically contracted (SARC) basis sets 
      for the elements Hf-Hg is constructed for use in conjunction with the 
      Douglas-Kroll-Hess (DKH) and zeroth-order regular approximation (ZORA) scalar 
      relativistic Hamiltonians. The SARC basis sets are loosely contracted and thus 
      offer computational advantages compared to generally contracted relativistic 
      basis sets, while their sufficiently small size allows them to be used in place 
      of effective core potentials (ECPs) for routine studies of molecules. Practical 
      assessments of the SARC basis sets in DFT calculations of atomic (ionization 
      energies) as well as molecular properties (geometries and bond dissociation 
      energies for MHn complexes) confirm that the basis sets yield accurate and 
      reliable results, providing a balanced description of core and valence electron 
      densities. CCSD(T) calculations on a series of gold diatomic compounds also 
      demonstrate the applicability of the basis sets to correlated methods. The SARC 
      basis sets will be of most utility in calculating molecular properties for which 
      the core electrons cannot be neglected, such as studies of electron paramagnetic 
      resonance, Mossbauer and X-ray absorption spectra, and topological analysis of 
      electron densities.
FAU - Pantazis, Dimitrios A
AU  - Pantazis DA
AD  - Lehrstuhl fur Theoretische Chemie, Institut fur Physikalische und Theoretische 
      Chemie, Universitat Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, and 
      Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, 
      Madison, Wisconsin 53706.
FAU - Chen, Xian-Yang
AU  - Chen XY
AD  - Lehrstuhl fur Theoretische Chemie, Institut fur Physikalische und Theoretische 
      Chemie, Universitat Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, and 
      Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, 
      Madison, Wisconsin 53706.
FAU - Landis, Clark R
AU  - Landis CR
AD  - Lehrstuhl fur Theoretische Chemie, Institut fur Physikalische und Theoretische 
      Chemie, Universitat Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, and 
      Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, 
      Madison, Wisconsin 53706.
FAU - Neese, Frank
AU  - Neese F
AD  - Lehrstuhl fur Theoretische Chemie, Institut fur Physikalische und Theoretische 
      Chemie, Universitat Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, and 
      Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, 
      Madison, Wisconsin 53706.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2008/06/01 00:00
MHDA- 2008/06/01 00:01
CRDT- 2015/12/02 06:00
PHST- 2015/12/02 06:00 [entrez]
PHST- 2008/06/01 00:00 [pubmed]
PHST- 2008/06/01 00:01 [medline]
AID - 10.1021/ct800047t [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2008 Jun;4(6):908-19. doi: 10.1021/ct800047t.