Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets
نویسندگان
چکیده
منابع مشابه
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt.
New relativistic energy-consistent pseudopotentials have been generated for the 5d transition metals Hf-Pt. The adjustment was done in numerical two-component multiconfiguration Hartree-Fock calculations, using atomic valence-energy spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations as reference data. The resulting two-component pseudopotentials replace the [Kr]4d(10...
متن کاملSystematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements
New correlation consistent-like basis sets have been developed for the post-d group 13–15 elements ~Ga–As, In–Sb, Tl–Bi! employing accurate, small-core relativistic pseudopotentials. The resulting basis sets, which are denoted cc-pVnZ-PP, are appropriate for valence electron correlation and range in size from (8s7p7d)/@4s3p2d# for the cc-pVDZ-PP to (16s13p12d3 f 2g1h)/ @7s7p5d3 f 2g1h# for the ...
متن کاملSystematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn.
Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-zeta to quintuple-zeta. Separate sets are developed for the description of valence (3d4s) elect...
متن کاملAuxiliary Basis Sets for Density Fitting Mp2 Calculations: Correlation Consistent Basis Sets for the 5d Elements Hf-pt
Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, ccpwCVnZ-PP, aug-cc-pVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the sec...
متن کاملSystematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
A series of correlation consistent basis sets have been developed for the post-d group 16–18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac–Hartree–Fock data based on the Dirac–Coulomb–Breit Hamiltonian. The outer-core (n21)spd shells are explicitly treated together with the nsp valence...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2015
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-015-1741-4