𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Practical remarks on the selection of the active space in the CAS-SCF wavefunction

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Multistate active spaces from local CAS-
✍ J. M. Junquera-HernΓ‘ndez; J. Pitarch-Ruiz; J. SΓ‘nchez-MarΓ­n; S. Evangelisti; D. πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 266 KB

## 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

CAS SCF ECP calculations on the optical
✍ Ann StrΓΆmberg; Lars G.M. Pettersson; Ulf Wahlgren πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 467 KB

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