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Two-electron integrals and integral derivatives revisited

✍ Scribed by Itai Panas

Book ID
103030512
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
531 KB
Volume
184
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

Prescreening of two-electron integral de
Prescreening of two-electron integral derivatives in SCF gradient and Hessian calculations
✍ Hans Horn; Horst Weiß; Marco HΓ‘ser; Michael Ehrig; Reinhart Ahlrichs πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 490 KB

The definition and implementation of a rigorous two-electron integral bound based on Schwarz' inequality both for gradient and hessian calculations is presented. Tests demonstrate the advantages of this easily implemented and effective bound.