An efficient algorithm is presented for the approximate location of a transition structure by finding the minimum of the seam of intersection of two diabatic surfaces. The algorithm is sufficiently stable that the optimization can be started from the product geometry. The procedure is ilhrstrated wi
An algorithm for the location of transition states
โ Scribed by Jon Baker
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 956 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
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