TY - JOUR
T1 - Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
AU - Prascher, Brian P.
AU - Woon, David E.
AU - Peterson, Kirk A.
AU - Dunning, Thom H.
AU - Wilson, Angela K.
N1 - Funding Information:
AKW gratefully acknowledges support from the National Science Foundation for research (CHE-0239555 and CHE-0809762) and for computing support (CHE-0342824 and CHE-0741936), and support from the United States Department of Education for the Center for Advanced Scientific Computing and Modeling (CASCaM). KAP acknowledges the support of the National Science Foundation (CHE-0723997). Much of this work was originated under the support of the Division of Chemical Sciences in the Office of Basis Energy Sciences of the U.S. Department of Energy at Pacific Northwest National Laboratory (PNNL), a multiprogram national laboratory operated by Battelle Memorial Institute, under Contract No. DE-AC06-76RLO 1830.
PY - 2011/1
Y1 - 2011/1
N2 - Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented valence (aug-cc-pVnZ), core-valence (cc-pCVnZ), and weighted core-valence (cc-pwCVnZ) basis sets. The basis sets are also re-contracted for Douglas-Kroll scalar relativistic calculations and are found to be superior to non-relativistic basis sets in recovering scalar relativistic effects. CCSD(T) computations have been performed with these basis sets, and a series of properties have been examined, including atomic ionization potentials and electron affinities, optimized molecular geometries, harmonic vibrational frequencies, atomization energies, and enthalpies of formation for the molecules Li2, LiF, BeO, BeF, BeH2, BeF2, Na2, NaF, MgO, MgF, MgH2, and MgF2.
AB - Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented valence (aug-cc-pVnZ), core-valence (cc-pCVnZ), and weighted core-valence (cc-pwCVnZ) basis sets. The basis sets are also re-contracted for Douglas-Kroll scalar relativistic calculations and are found to be superior to non-relativistic basis sets in recovering scalar relativistic effects. CCSD(T) computations have been performed with these basis sets, and a series of properties have been examined, including atomic ionization potentials and electron affinities, optimized molecular geometries, harmonic vibrational frequencies, atomization energies, and enthalpies of formation for the molecules Li2, LiF, BeO, BeF, BeH2, BeF2, Na2, NaF, MgO, MgF, MgH2, and MgF2.
KW - Alkali metal
KW - Alkaline earth metal
KW - Core-valence
KW - Correlation consistent
KW - Gaussian basis sets
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U2 - 10.1007/s00214-010-0764-0
DO - 10.1007/s00214-010-0764-0
M3 - Article
AN - SCOPUS:79251631464
SN - 1432-881X
VL - 128
SP - 69
EP - 82
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 1
ER -