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Orthogonalization corrections for semiempirical methods

✍ Scribed by Wolfgang Weber; Walter Thiel

Book ID
105887398
Publisher
Springer
Year
2000
Tongue
English
Weight
172 KB
Volume
103
Category
Article
ISSN
1432-2234

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✍ Bliznyuk, Andrey A.; Rendell, Alistair P. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 150 KB

A new algorithm for the numerical evaluation of gradients in semiempirical methods is described. The method is approximately twice as fast as the schemes currently employed and produces gradients of comparable accuracy. This method has been tested by comparing the results obtained by the new method