𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the transition functional method

✍ Scribed by B.T. Pickup; D. Firsht


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
847 KB
Volume
24
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


On the transition state in the XΞ± method
✍ Nelson H.F. Beebe πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 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. ',\_ '.\_ '.