Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization „TZ2P... basis

Abstract

Benchmark energies, geometries, dipole moments, and harmonic vibrational frequencies are determined for four states of methylene (CH2) by solving the electronic Schrödinger equation exactly for a triple-z plus double polarization ~TZ2P! basis with the restrictions that the core orbital remains doubly occupied and the highest-lying virtual orbital is deleted… (More)

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Cite this paper

@inproceedings{Sherrill1997StructuresAV, title={Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization „TZ2P... basis}, author={C. David Sherrill and Matthew L. Leininger and Timothy J. Van Huis and Henry F. Schaefer}, year={1997} }