All‐electronscalar relativistic basis sets for the elements Rb–Xe
نویسندگان
چکیده
منابع مشابه
Systematically 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 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...
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 کاملPolarization consistent basis sets. V. The elements Si-Cl.
Polarization consistent basis sets, optimized for density functional calculations, are proposed for the elements Si-Cl. Their performance for atomization energies, equilibrium geometries, harmonic vibrational frequencies, and associated infrared intensities is compared with other commonly used basis sets. Atomization energies can be predicted to within 0.01 kJ/mol per atom of the basis set limi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2020
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.26355