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The excited states of pyrazine: A basis set study (1994)

Fülscher, M. P. ; Roos, B. O.

Springer

Theoretical chemistry accounts 87 (1994), S. 403-413

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ISSN: 1432-2234

Keywords: Pyrazine ; Valence excitation energies ; Transition moments ; CASSCF ; CASPT2

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary Multiconfigurational second order perturbation theory (CASSCF/CASPT2) has been used to investigate the dependence of computed valence excitation energies and transition moments on the basis sets. Pyrazine has been selected as the test molecule. Atomic normal orbital (ANO) type basis sets are used throughout. Contractions of the structure (4s3p1d/2s) are found to be an optimal compromise between the quality and the size of the calculations and are capable of yielding results virtually identical to more extended basis sets.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01113393

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