An approximate frozen core approach to valence only molecular calculations |
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Authors: | S Polezzo P Fantucci |
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Institution: | (1) Centre CNR Relazioni fra Struttura e Reattivita Chimica , Via Golgi 19, I-20133 Milano, Italy;(2) Dipartimento di Chimica Inorganica e Metallorganica, Centre CNR, Via Venezian 21, I-20133 Milano, Italy |
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Abstract: | A simple valence electron-only theory based on an approximate frozen core approach and an exact core-valence strong orthogonality condition is developed for atomic and molecular systems. A unique reduced basis is introduced in which both core and valence orbitals are expanded. The core representation is roughly approximated, and the valence orbital overlap with the corresponding all-electron reference functions is nearly exact. The size of the reduced basis in terms of primitive functions is practically the same as that adopted by effective core potential methods in which the valence orbitals have the correct nodal properties. Results obtained with the present approach are presented for LiO, BeO and CaO molecules, and compared with the corresponding all-electron frozen core calculations. In addition, a detailed investigation on Li
n
Be clusters (n=1,..., 6) is carried out.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday |
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Keywords: | Frozen core Valence electron only Reduced basis |
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