Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
A new boundary treatment, a Hartree-Fock (HF) surface potential model, is proposed to deal with the surface effect in the solid-state cluster calculations using the LCAO-MO-SCF ab initio method. The surface potential arises from one or more atoms, which have no basis function and are added to the calculated cluster system. These atoms are placed in such sites so that the HF potential field of the calculated system should possess a point-group symmetry. The surface potential could be found by the corresponding HF potential using a symmetry operator. The fact that a rather symmetric electronic structure of the asymmetric cluster YBa2CuZn2O7 is obtained using the HF surface potential shows that the surface effect in the cluster calculations could be neutralized to a great extent. © 1995 John Wiley & Sons, Inc.
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