The direct configuration interaction method with a contracted configuration expansion
β Scribed by Per E.M. Siegbahn
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 748 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0301-0104
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The previously developed valence bond configuration interaction (VBCI) method (Wu, W.; Song, L.; Cao, Z.; Zhang, Q.; Shaik, S., J. Phys. Chem. A, 2002, 105, 2721) that borrows the general CI philosophy of the MO theory, is further extended in this article, and its methodological features are improve
## Abstract A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEPβCI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wa
An alternative to the linear CI expansion is presented, which is based on the spectral resolution of the double excitation CI coeffkients arranged as a symmetric matrix. The resulting energy expression is a quartic function of the new variables, where the double excitation operator is given as fz =