Gaussian basis sets for the rare earths
نویسندگان
چکیده
منابع مشابه
Mixed 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 کاملStable Gaussian radial basis function method for solving Helmholtz equations
Radial basis functions (RBFs) are a powerful tool for approximating the solution of high-dimensional problems. They are often referred to as a meshfree method and can be spectrally accurate. In this paper, we analyze a new stable method for evaluating Gaussian radial basis function interpolants based on the eigenfunction expansion. We develop our approach in two-dimensional spaces for so...
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 کاملExtractive metallurgy of rare earths
Although most of the rare earth metals were discovered in Sweden, the industrialisation started in the Austrian Empire. This was due to the fact that the Swedish chemist Jons Fridrik Bahr (1815–1875) from Uppsala went to Heidelberg in Germany in 1855 to analyse some rare earth minerals by the spectroscope discovered recently by chemistry professor Robert Bunsen (1811– 1899) and his colleague ph...
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: 1980
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.439584