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Two-parameter exponential-type basis functions for atomic calculations. II

✍ Scribed by Germund Höjer

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
186 KB
Volume
16
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Two-parameter exponential-type basis fun
Two-parameter exponential-type basis functions for atomic calculations
✍ Germund Höjer 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 621 KB

## Abstract It is found that ordinary STOs fall off too fast in the atomic region in many cases. A new type of basis set, which is more adaptable to the rather different requirements of the various atomic orbitals in an atom, is developed. The suggested functional form χ(__r__) = __Nr__^__n__‐1^ ex

EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE
EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE- AND DOUBLE-ZETA B FUNCTION BASIS SETS FOR THE GROUND STATES OF NEUTRAL ATOMS FROM Z = 2 TO Z = 36
✍ Ignacio Ema; José M.Garcı́a De La Vega; Beatriz Miguel; Johannes Dotterweich; Ho 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 149 KB

Roothaan-Hartree-Fock (RHF) calculations have been carried out for the ground states of the atoms from helium to krypton using certain exponential-type functions, the Ꮾ functions. We report a compilation of single-and double-zeta (SZ and DZ) wave functions. A comparison with the conventional SZ and

Direct minimization of the energy by sim
Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. II. Real STOS for first row atoms
✍ E. E Weltin 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 353 KB

## Abstract The parameter optimization method of Part I is applied to the exponents of real STOS of first row atoms. In addition to minimum basis ground states, some independently optimized excited states are discussed in the case of Be. Local minima on the energy versus parameter surface are found