## Abstract Oneβelectron properties may be evaluated by configuration interaction methods using analytical differentiation of the total energy with respect to an external perturbation parameter. Dipole moments are reported using such a method for CO and H~2~CO. Inclusion of single substitutions doe
Limited configuration interaction calculations of one-electron properties: the use of a window
β Scribed by W. Langenaeker; F. De Proft; P. Geerlings
- Book ID
- 113258586
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 513 KB
- Volume
- 313
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
Recently a new direct CI method was proposed by Siegbahn. In his approach a large list of formulas containing one-electron coupling coefficients is made, creating storage problems and high I/O rates. A method to calculate these coefficients is described and tests performed showing that on the CRAY-1
Ab initio extcnsivc configuration interaction calculations were wrried out on the n-electron stsies of benzene. Among the three = -+ T;\*(elg+ e,,) sinplet states, 'BzU(SI). 'B1,(SI), and 'El, (S ), the TY\* orbital WZF found tc 3 b2 valence-like in S, and Sz, but diffuse in S3. All three correspon