LCGTO

Ushio J, Papal I, St-Amant A and Salahub D R 1992 Vibrational analysis of formate adsorbed on Nl(110) LCGTO-MCP-LSD study Surf. Sol. 262 LI34-8... 

Rdsch N, Sandl P, Gorling A and Knappe P 1988 Toward a chemisorption cluster model using the LCGTO-Xa method application to Ni(100)/Na Int. J. Ouantum Chem. Symp. 22 275... 

Fig. 1. MEP contour maps calculated for the CO molecule using the SCF (la), MP2 (lb) and LCGTO-DF (Ic) methods. The contour levels and MEP minima are given in kcal/mol.

Goh, S. K., Gallant, R. T., St-Amant, A., 1998, Towards Linear Scaling for the Fits of the Exchange-Correlation Terms in the LCGTO-DF Method via a Divide-and-Conquer Approach , Int. J. Quant. Chem., 69, 405. 

Evolution of Cluster to Bulk Properties A Theoretical LCGTO-DFT Study of Free and Coordinated Nin Clusters (n — 6-147). 

Similarly, expanding the KS potential in an LCAO expansion makes molecular density-functional calculations practical [9]. For metals and similar crystalline solids, it is best to expand the Kohn-Sham potential in momentum space via Fourier coefficients. For molecular solids various real-space method are under investigation. For molecules studied with the big, well-chosen Gaussian basis sets of quantum chemistry, it is undoubtedly best to expand the KS potential in linear-combination-of-Gaussian-type-orbital (LCGTO) form [10]. 

The 4/3-power functional is not analytic about the origin there tire three cube roots of one. Nevertheless, the 4/3-power functional can be treated analytically using robust and variational fitting [17]. To do so it is convenient to define two new LCGTO functionals. The first functional approximates the cube root of the partitioned density,... 

The Xa method has been made analytic and variational via single-center, LCGTO, robust, and variational fitting. It is quite promising because, unlike empirical and semiempirical methods, it is applicable to all elements. In fact, it has an independent parameter for each element that can be optimized to give... 

Table 3 Single-particle levels (—enij) of atomic Au for various zc-functionals (in Ry). Also given are the j-averaged weakly relativistic LCGTO results of...

Linear Combinations of Gaussian Type Orbitals (LCGTO-LSD) (22) Gaussian basis fits for density and exchange-correlation most similar to "ab initio" analytical integrals accurate total energy possible... 

The geometry and selected vibrational frequencies of CUTiCHa have been calculated using the LCGTO-Xa method. The methyl group is found essentially undistorted, thus providing no indication for an agostic interaction. 

Note LCGTO is an abbreviation for linear combination of Gaussian-type orbitals. 

ROSCHETAL. LCGTO Xa Method and Transition Metal Model Ousters 181... 

I Extended Hiickel (9), Xa Scattered Wave (15), semiempirical SCF methods 16)) gave way to more sophisticated treatments, based both on ab initio Hartree-Fock SCF (17), Cl (18-20)) and on local density methods (DVM-Xa, 22), LCGTO-Xa (23), LCGTO-LSD-MP (24))- These more elaborate studies furnish structural and energetic information on chemisorption bonds -within the restriction of a local cluster model (9), of course. 

In the following we shall illustrate the present status of the local density method as implemented in the LCGTO - Xa approach by applying it to transition metal clusters in both fields mentioned above. The examples will deal with nickel clusters of up to 17 atoms, but larger clusters seem to be within the reach of today s computational possibilities. 

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