Practical remarks on the selection of the active space in the CAS-SCF wavefunction
β Scribed by J.M. Anglada; J.M. Bofill
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 449 KB
- Volume
- 243
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
## Abstract A recently developed algorithm to generate localized molecular orbitals (LMO) is applied to the study of excited states along a photodissociation process. The LMOs allow for the selection of a consistent complete active space (CAS) for the simultaneous description of all the electronic
The optica! spectrum in rhe near UV region has been calculared 1or Mw\_(O~CH)~ using the CAS SCF method and e1rative core potential techmqucs. As&men& for the observed transitIons between 2M00 and 45000 cm-' are suggested. The barrier 10 mkmal relation has been calculated for MqCl~-and it is conclud