## Abstract One of the most commonly used means to characterize potential energy surfaces of reactions and chemical systems is the Hessian calculation, whose analytic evaluation is computationally and memory demanding. A new scalable distributed data analytic Hessian algorithm is presented. Feature
β¦ LIBER β¦
Parallel algorithm for SCF analytic Hessians. I. Small scale algorithm
β Scribed by Theresa L. Windus; Michael W. Schmidt; Mark S. Gordon
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 457 KB
- Volume
- 216
- Category
- Article
- ISSN
- 0009-2614
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## Abstract We developed a novel parallel algorithm for largeβscale Fock matrix calculation with small locally distributed memory architectures, and named it the β__RT__ parallel algorithm.β The __RT__ parallel algorithm actively involves the concept of integral screening, which is indispensable fo