Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88
نویسندگان
چکیده
منابع مشابه
All-electron Gaussian basis sets of double zeta quality for the actinides.
For the actinides, two segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) are developed. One of them must be used along with the non-relativistic Hamiltonian, whereas the other with the Douglas-Kroll-Hess (DKH) one. Adding diffuse functions of s, p, d, f, and g symmetries to the non-relativistic and relativistic sets, augmented basis sets are deve...
متن کاملMixed Ramp-Gaussian Basis Sets.
We discuss molecular orbital basis sets that contain both Gaussian and polynomial (ramp) functions. We show that, by modeling ramp-Gaussian products as sums of ramps, all of the required one- and two-electron integrals can be computed quickly and accurately. To illustrate our approach, we construct R-31+G, a mixed ramp-Gaussian basis in which the core basis functions of the 6-31+G basis are rep...
متن کاملOn the optimization of Gaussian basis sets
A new procedure for the optimization of the exponents, a j , of Gaussian basis functions, Y l (q ,w)re jr 2 , is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk , of the index, j: ln aj5(k50 max...
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 کاملGaussian Basis Sets for High - Quality ab Initio Calculations 3029
Different types of Gaussian basis sets for accurate LCAO calculations are discussed. For calculations designed to recover a substantial portion of the correlation energy, we suggest the use of basis sets comprising natural orbitals from correlated calculations on the atoms. These basis sets have proven to be very efficient in accounting for large fractions of the molecular correlation energy. F...
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: The Journal of Chemical Physics
سال: 2008
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2976155