Optimization of conical intersections using the semiempirical MNDOC-CI method with analytic gradients
✍ Scribed by Izzo, Roberto; Klessinger, Martin
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 322 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
An efficient procedure is presented for calculating analytic gradients in the framework of a semiempirical multireference configuration interaction method. The same algorithm is used to locate the lowest energy point of a conical intersection by the direct method of Bearpark et al. (Chem Phys Lett 1994, 223, 269). Results for the conical intersections on the photoreactions of ethylene and butadiene are in very good agreement with ab initio data. In addition, conical intersections were optimized of the photoreactions of azirine as well as for the cyclooctatetraen-semibullvalene and the dewarnaphthalene-naphthalene photorearrangement reactions.