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ChemInform Abstract: Perspective on “The Transition State Method”

✍ Scribed by Bruce C. Garrett

Publisher
John Wiley and Sons
Year
2010
Weight
23 KB
Volume
31
Category
Article
ISSN
0931-7597

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📜 SIMILAR VOLUMES

On the transition state in the Xα method
On the transition state in the Xα method
✍ Nelson H.F. Beebe 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 453 KB

The total energy in the XCY method is expanded in a power series ir~voIving derivatives wi:h respect to occupation numbers, and it is shown that this allows accurate conlputat~on of er:ergy differences with very little addiiional labor over a single total energy calculation. ',\_ '.\_ '.