Hartree-Fock-Slater

Ziegler T, Rauk A and Baerends E J 1977 On the calculation of multiplet energies by the Hartree-Fock-Slater method Theor. Chim. Acta 43 261-71... 

Becke A D 1983 Numerical Hartree-Fock-Slater calculations on diatomic molecules J. Chem. Phys. 76 6037 5 Case D A 1982 Electronic structure calculation using the Xa method Ann. 

Ravenek W and Geurts EMM 1986 Hartree-Fock-Slater-LCAO implementation of the moderately large-embedded-cluster approach to chemisorption. Calculations for hydrogen on lithium (100) J. Chem. Phys. 84 1613-23... 

Figure4.7 Relativistic bond contractions A re for Au2 calculated in the years from 1989 to 2001 using different quantum chemical methods. Electron correlation effects Acte = te(corn) — /"e(HF) at the relativistic level are shown on the right hand side of each bar if available. From the left to the right in chronological order Hartree-Fock-Slater results from Ziegler et al. [147] AIMP coupled pair functional results from Stbmberg and Wahlgren [148] EC-ARPP results from Schwerdtfeger [5] EDA results from Haberlen and Rdsch [149] Dirac-Fock-Slater...

What does this mean We have replaced the non-local and therefore fairly complicated exchange term of Hartree-Fock theory as given in equation (3-3) by a simple approximate expression which depends only on the local values of the electron density. Thus, this expression represents a density functional for the exchange energy. As noted above, this formula was originally explicitly derived as an approximation to the HF scheme, without any reference to density functional theory. To improve the quality of this approximation an adjustable, semiempirical parameter a was introduced into the pre-factor Cx which leads to the Xa or Hartree-Fock-Slater (HFS) method which enjoyed a significant amount of popularity among physicists, but never had much impact in chemistry,... 

Baerends, E. J., Ellis, D. E., Ros, P., 1973, Self-Consistent Molecular Hartree-Fock-Slater Calculations I. The... 

Ziegler, T., Rauk, A., Baerends, E. J., 1977, On the Calculation of Multiplet Energies by the Hartree-Fock-Slater Method , Theor. Chim. Acta, 43, 261. 

Calculations at the MNDO and Hartree-Fock-Slater levels suggest... 

Ziegler T, Rauk A (1979) CO, CS, N2, PF3 and CNCH3 as donors and acceptors. A theoretical study by the Hartree-Fock-Slater transition state method. Inorg Chem 18 1755 ... 

Tschinke, V., andT. Ziegler. 1991. Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations. Theor. Chim. Acta 81, 81. 

This simplified model of electronic polarization may be used within a KS like formalism to determine the electron density p(r). For instance, if we place the model within the Hartree-Fock-Slater X — a approximation [33], the exchange-correlation potential reduces to ... 

This survey of theoretical methods for a qualitative description of homogeneous catalysis would not be complete without a mention to the Hartree-Fock-Slater, or Xot, method [36]. This approach, which can be formulated as a variation of the LDA DFT, was well known before the formal development of density functional theory, and was used as the more accurate alternative to extended Hiickel in the early days of computational transition metal chemistry. 

The interaction of formaldehyde and thioformaldehyde with some group 8 metal-ligand fragments [Ru(CO)4,40 Fe(CO)2(PH3)241] in the rf conformation has been analyzed by the Hartree-Fock-Slater transition-state method... 

Density functional theory, 21, 31, 245-246 B3LYP functional, 246 Hartree-Fock-Slater exchange, 246 Kohn-Sham equations, 245 local density approximation, 246 nonlocal corrections, 246 Density matrix, 232 Determinantal wave function, 23 Dewar benzene, 290 from acetylene + cyclobutadiene, 290 interaction diagram, 297 rearrangement to benzene, 290, 296-297 DFT, see Density functional theory... 

The so-called Hartree-Fock-Slater method is much more widely utilized, and is a hybrid of the Hartree and Thomas-Fermi-Dirac methods. In this method the direct part of the potential is calculated using the Hartree-Fock approach, whereas the exchange part is approximated by some statistical expression of the model of free electrons. The Slater potential is given by ... 

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