Title: A reduced basis approach to valence only molecular calculations. Applications to CaO and ScO molecules
Abstract: A simple valence electron only theory based on an approximate frozen-core approach and an exact core-valence orthogonality is presented for atomic and molecular systems. The main point is the introduction of a unique reduced basis in which core and valence orbitals are expanded. The core representation is roughly approximate while the valence orbitals overlap almost exactly with the corresponding all electron atomic reference functions. The size of the reduced basis is nearly the same as that adopted by effective core potential methods in which the valence orbitals have the correct nodal properties. Results are presented for CaO and ScO, at SCF and SD-CI levels.
Publication Year: 1988
Publication Date: 1988-06-01
Language: en
Type: article
Indexed In: ['crossref']
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