SPOCK.CI: A multireference spin-orbit configuration interaction method for large molecules
✍ Scribed by Kleinschmidt, Martin; Tatchen, Jörg; Marian, Christel M.
- Book ID
- 121189456
- Publisher
- American Institute of Physics
- Year
- 2006
- Tongue
- English
- Weight
- 715 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spin‐orbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI su
An efficierit method of hkndlioglargc scale confguation interaction calculations is developed and-applied to the : fi2O.moiewIe as a test casti: The method, which is based upon matrix partitioning, is shown to be &pable of calculating "2 'Bt s~ctrum of H20 to ti accuracy level of 0.1 eV for each sta